III.F.1. (I.A.4.)

List of which calculations are completed at B2PLYP=FULLultrafine /6-31G(2df,p)

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
7	He	Helium atom	¹S	K_h
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li^-	Lithium atom anion	¹S	K_h
12	K	Potassium atom	²S	K_h
13	LiH⁺	lithium hydride cation	²Σ	C_∞v
14	KH	Potassium hydride	¹Σ	C_∞v
15	MgH	magnesium monohydride	²Σ	C_∞v
16	ZnH⁺	Zinc, protonated
17	BeH₂⁺	Beryllium dihydride cation
18	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
19	Al^-	Aluminum atom anion	³P	K_h
20	Al⁺	Aluminum atom cation	¹S	K_h
21	Ga	Gallium atom	²P
22	Ga^-	Gallium atom anion	³P	O_h
23	Ga⁺	Gallium atom cation	¹S
24	BH	Boron monohydride	¹Σ	C_∞v
25	BH	Boron monohydride	³Π	C_∞v
26	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
27	GaH	Gallium monohydride	¹Σ	C_∞v
28	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
29	BH₃⁺	boron trihydride cation	²E^'	D_3h
30	BH₃⁺	boron trihydride cation	²B₂	C_2v
31	BH₃⁺	boron trihydride cation		C_2v
32	AlH₃	aluminum trihydride	¹A₁^'	D_3h
33	AlH₃^-	aluminum trihydride anion		C_3v
34	ScH₃	Scandium trihydride	¹A₁^'	D_3h
35	ScH₃	Scandium trihydride	¹A₁	C_3v
36	BH₄	borohydride	²B₂	C_2v
37	BH₄^-	borohydride anion	¹A₁	T_d
38	C	Carbon atom	³P₀	K_h
39	Si^-	Silicon atom anion	⁴S	K_h
40	Ge	Germanium atom	³P	K_h
41	Ge^-	Germanium anion	⁴S	K_h
42	Ge⁺	Germanium cation	²P	K_h
43	CH	Methylidyne	²Π_1/2	C_∞v
44	SiH	Silylidyne	²Π	C_∞v
45	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
46	GeH	germylidene	²Π	C_∞v
47	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
48	CH₂	Methylene	³B₁	C_2v
49	CH₂	Methylene	³Σ_G	D_∞h
50	CH₂^-	methylene anion	²B₁	C_2v
51	CH₂⁺	methylene cation	²A₁	C_2v
52	CH₂⁺	methylene cation	²Π	D_∞h
53	GeH₂	germylene	¹A₁	C_2v
54	SiH₃	Silyl radical	²A₁	C_3v
55	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
56	GeH₃	Germyl radical	²A₁	C_3v
57	GeH₃⁺	germyl cation	¹A₁^'	D_3h
58	CH₄	Methane	¹A₁	T_d
59	CH₄^-	Methane anion	²A₁	T_d
60	CH₄^-	Methane anion	²A₁	C_3v
61	SiH₂D₂	silane-d2
62	SiH₄	Silane	¹A₁	T_d
63	SiH₄⁺	Silane cation	²B₁	C_2v
64	GeH₄	Germane	¹A₁	T_d
65	SiH₅⁺	Silane, protonated
66	N	Nitrogen atom	⁴S	K_h
67	V⁺	Vanadium atom cation	⁵D	K_h
68	As	Arsenic atomic	⁴S	K_h
69	As^-	Arsenic anion	³P	K_h
70	As⁺	Arsenic cation	³P	K_h
71	NH	Imidogen	¹Δ⁺	C_∞v
72	PH	phosphorus monohydride	³Σ^-	C_∞v
73	AsH	Arsenic monohydride	³Σ	C_∞v
74	NH₂	Amino radical	²B₁	C_2v
75	NH₂⁺	Amino cation	³B₁	C_2v
76	NH₂⁺	Amino cation	¹A₁	C_2v
77	NH₃	Ammonia	¹A₁	C_3v
78	NH₃^-	Ammonia anion	²A₁	C_3v
79	PH₃	Phosphine	¹A₁	C_3v
80	PH₃⁺	Phosphine cation	²A₁	C_3v
81	AsH₃	Arsine	¹A₁	C_3v
82	AsH₃⁺	Arsine cation	²A₁	C_3v
83	AsH₄⁺	Arsonium
84	NH₄	Ammonium radical
85	NH₄⁺	ammonium cation	¹A₁	T_d
86	PH₄	Phosphoranyl radical
87	O	Oxygen atom	³S	K_h
88	S	Sulfur atom	³P	K_h
89	S	Sulfur atom
90	S^-	Sulfur atom anion	²P	K_h
91	S⁺	Sulfur atom cation	⁴S	K_h
92	Se	Selenium atom	³P	K_h
93	Se^-	Selenium atom anion	²P	K_h
94	Se⁺	Selenium atom cation	⁴S	K_h
95	OH	Hydroxyl radical	²Π	C_∞v
96	OH^-	hydroxide anion	¹Σ	C_∞v
97	OH⁺	hydoxyl cation	³Σ	C_∞v
98	HS^-	mercapto anion	¹Σ	C_∞v
99	HS⁺	sulfur monohydride cation	³Σ	C_∞v
100	CrH	Chromium hydride	⁶Σ	C_∞v
101	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
102	HSe	Selenium monohydride	²Π	C_∞v
103	HSe^-	selenium monohydride anion	¹Σ	C_∞v
104	HSe⁺	selenium monohydride cation	³Σ	C_∞v
105	H₂O	Water	¹A₁	C_2v
106	H₂O^-	water anion	²A₁	C_2v
107	H₂O^-	water anion	²A^'	C_s
108	H₂O⁺	water cation	²B₁	C_2v
109	HDO	Water-d1	¹A₁	C_2v
110	H₂S	Hydrogen sulfide	¹A₁	C_2v
111	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
112	H₂Se	Hydrogen selenide	¹A₁	C_2v
113	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
114	H₃O⁺	hydronium cation	¹A₁	C_3v
115	H₃S⁺	Sulfonium cation	¹A₁	C_3v
116	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
117	F	Fluorine atom	²P	K_h
118	F^-	Fluorine atom anion	¹S	K_h
119	F⁺	Fluorine atom cation	³S	K_h
120	F⁺	Fluorine atom cation	¹D	K_h
121	Cl	Chlorine atom	²P	K_h
122	Cl^-	Chlorine atom anion	¹S	K_h
123	Cl⁺	Chlorine atom cation	³P	K_h
124	Cl⁺	Chlorine atom cation	¹D	K_h
125	Br	Bromine atom	²P	K_h
126	Br^-	Bromine atom anion	¹S	K_h
127	Br⁺	Bromine atom cation	³P	K_h
128	HF	Hydrogen fluoride	¹Σ	C_∞v
129	HF^-	hydrogen fluoride anion	²Σ	C_∞v
130	HF⁺	hydrogen fluoride cation	²Π	C_∞v
131	HCl	Hydrogen chloride	¹Σ	C_∞v
132	HCl^-	hydrogen chloride anion	²Σ	C_∞v
133	HCl⁺	hydrogen chloride cation	²Π	C_∞v
134	HBr	hydrogen bromide	¹Σ	C_∞v
135	HBr^-	hydrogen bromide anion	²Σ	C_∞v
136	HBr⁺	hydrogen bromide cation	²Π	C_∞v
137	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
138	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
139	Ne	Neon atom	¹S	K_h
140	Ne	Neon atom
141	Kr	Krypton atom	¹S	K_h
142	Kr⁺	Krypton cation	²P	K_h
143	HeLi⁺	Helium Lithium cation
144	ArH⁺	Argon hydride cation	¹Σ	C_∞v
145	KrH⁺	Protonated Krypton	¹Σ	C_∞v
146	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
147	Ni	Nickel atom	³F	K_h
148	NaLi	lithium sodium	¹Σ	C_∞v
149	Na₂	Sodium diatomic	¹Σ_g	D_∞h
150	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
151	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
152	NaK⁺	Sodium Potassium diatomic cation		1
153	BeMg	Beryllium Magnesium	¹Σ	C_∞v
154	LiAl	Lithium Aluminum
155	NaAl	Sodium aluminum	¹Σ	C_∞v
156	B₂⁺	Boron diatomic cation	²Π	D_∞h
157	BAl	Boron Aluminum	³Σ	C_∞v
158	BGa	Boron Gallium	³Σ	C_∞v
159	AlGa	Aluminum Gallium	³Σ	C_∞v
160	AlGa	Aluminum Gallium	¹Σ	C_∞v
161	HBBH	Diborane(2)	³Σ_G	D_∞h
162	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
163	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
164	B₂H₆	Diborane	¹A_g	D_2h
165	B₂H₆⁺	Diborane cation
166	CaC	Calcium monocarbide
167	BSi	Boron silicide	⁴Σ	C_∞v
168	BSi	Boron silicide	²Σ	C_∞v
169	GeC	Germanium monocarbide	¹Σ	C_∞v
170	SiGe	Silicon Germanium
171	SiGe	Silicon Germanium
172	C₂H	Ethynyl radical	²Σ	C_∞v
173	C₂H^-	Ethynyl anion	¹Σ	C_∞v
174	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
175	C₂H₂⁺	acetylene cation
176	H₂CC^-	vinylidene anion
177	HCCH^-	acetylene anion
178	HCCH^-	acetylene anion
179	Si₂H₂	disilyne
180	Si₂H₂	disilyne
181	Si₂H₂	disilyne
182	CH₃Li	methyl lithium	¹A₁	C_3v
183	CH₂BH	methyleneborane	¹A₁	C_2v
184	C₂H₃	vinyl	²A^'	C_s
185	C₂H₃^-	vinyl anion	¹A^'	C_s
186	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
187	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
188	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
189	C₂H₄⁺	Ethylene cation	²B₃	D₂
190	Si₂H₄	Disilene
191	Si₂H₄	Disilene
192	Si₂H₄	Disilene
193	CH₃BH₂	methylborane	¹A^'	C_s
194	C₂H₅	Ethyl radical	²A^'	C_s
195	C₂H₆	Ethane	¹A_1g	D_3d
196	C₂H₆⁺	ethane cation	²B_g	C_2h
197	C₂H₆⁺	ethane cation	²A_1g	D_3d
198	Si₂H₆	disilane	¹E_u	D_3d
199	LiN	Lithium Nitride	³Σ	C_∞v
200	LiP	Lithium monophosphide
201	LiP	Lithium monophosphide
202	MgN	Magnesium Nitride
203	MgN	Magnesium Nitride
204	BP	Boron monophosphide	³Π	C_∞v
205	BP	Boron monophosphide	¹Σ	C_∞v
206	GaP	Gallium monophosphide	³Σ	C_∞v
207	GaP	Gallium monophosphide	¹Σ	C_∞v
208	GaAs	Gallium arsenide	³Π
209	GaAs	Gallium arsenide	¹Σ
210	CN	Cyano radical	²Σ	C_∞v
211	SiP	Silicon monophosphide	²Π	C_∞v
212	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
213	N₂	Nitrogen diatomic
214	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
215	PN	Phosphorus mononitride	¹Σ	C_∞v
216	HCN	Hydrogen cyanide	¹Σ	C_∞v
217	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
218	HNC⁺	hydrogen isocyanide cation
219	HCP⁺	Phosphaethyne cation
220	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
221	LiNH₂	lithium amide
222	HBNH	Boranimine	¹Σ	C_∞v
223	H₂NN	Isodiazene
224	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
225	N₂H₂⁺	trans-diazene cation
226	CH₂NH	Methanimine	¹A^'	C_s
227	CH₂NH⁺	Methanimine cation
228	CHNH₂	aminomethylene
229	CHNH₂⁺	Aminocarbene cation
230	BH₂NH₂	Boranamine
231	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
232	N₂H₄	Hydrazine	¹A	C₂
233	CH₃NH₂	methyl amine	¹A^'	C_s
234	SiH₃NH₂	Silane, amino
235	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
236	BH₃PH₃	borane phosphine
237	BH₃NH₃	borane ammonia	¹A₁	C_3v
238	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
239	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
240	N₂H₇⁺	ammonia ammonium dimer
241	LiSe	Lithium monoselenide
242	CaO	Calcium monoxide	¹Σ	C_∞v
243	MgS⁺	magnesium sulfide cation	²Π	C_∞v
244	CaS	Calcium sulfide	¹Σ	C_∞v
245	BO	boron monoxide	²Σ	C_∞v
246	GaO	Gallium monoxide	²Σ	C_∞v
247	GaS	Gallium monosulfide
248	CO	Carbon monoxide	¹Σ	C_∞v
249	CO^-	carbon monoxide anion	²Π	C_∞v
250	CO⁺	carbon monoxide cation	²Σ	C_∞v
251	SiO	Silicon monoxide	¹Σ	C_∞v
252	SiS	silicon monosulfide	¹Σ	C_∞v
253	CSe	Carbon monoselenide	¹Σ	C_∞v
254	GeO	Germanium monoxide	¹Σ	C_∞v
255	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
256	GeS	Germanium monosulfide	¹Σ	C_∞v
257	SiSe	Silicon Monoselenide
258	SiSe⁺	Silicon Monoselenide cation
259	GeSe	Germanium monoselenide
260	NO	Nitric oxide	²Π	C_∞v
261	NO^-	nitric oxide anion	³Σ	C_∞v
262	NO⁺	nitric oxide cation	¹Σ	C_∞v
263	NS	Mononitrogen monosulfide	²Π	C_∞v
264	PO	Phosphorus monoxide	²Π	C_∞v
265	PS	phosphorus sulfide	²Σ	C_∞v
266	AsS	Arsenic monosulfide	²Π	C_∞v
267	PSe	Phosphorus monoselenide	²Π	C_∞v
268	AsSe	Arsenic monoselenide	²Π	C_∞v
269	O₂^-	oxygen diatomic anion	²Π	D_∞h
270	SO	Sulfur monoxide	³Σ	C_∞v
271	SO	Sulfur monoxide	¹Σ	C_∞v
272	SO⁺	sulfur monoxide cation	²Π	C_∞v
273	S₂	Sulfur diatomic	³Σ_g	D_∞h
274	SeO	Selenium monoxide	³Σ	C_∞v
275	Se₂	Selenium diatomic	³Σ_g	D_∞h
276	LiOH	lithium hydroxide	¹Σ	C_∞v
277	KOH	Potassium hydroxide	¹Σ	C_∞v
278	BeOH	beryllium monohydroxide	²A^'	C_s
279	HBO	Boron hydride oxide	¹Σ	C_∞v
280	HBS	hydrogen boron sulfide	¹Σ	C_∞v
281	COH	Hydroxymethylidyne
282	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
283	HCO	Formyl radical	²A^'	C_s
284	HCO^-	formyl anion	¹A^'	C_s
285	HCO⁺	Formyl cation	¹Σ	C_∞v
286	HNO	Nitrosyl hydride	¹A^'	C_s
287	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
288	NOH	Hydroxyimidogen	³A^"	C_s
289	NOH⁺	O-protonated nitric oxide	²A^'	C_s
290	HO₂⁺	Hydroperoxy cation	³A^"	C_s
291	HSO⁺	Sulfur Monoxide, S-protonated
292	SOH	Sulfur Hydroxide
293	SOH⁺	Sulfur Monoxide, protonated
294	H₂CO^-	formaldehyde anion	²A^'	C_s
295	H₂CO^-	formaldehyde anion
296	H₂CO⁺	formaldehyde cation	²B₂	C_2v
297	H₂CS	Thioformaldehyde	¹A₁	C_2v
298	H₂CS^-	thioformaldehyde anion
299	H₂CS^-	thioformaldehyde anion
300	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
301	H₂CSe	Selenoformaldehyde
302	H₂NO	nitroxide	²B₁	C_2v
303	H₂NO	nitroxide	²A^'	C_s
304	H₂O₂	Hydrogen peroxide	¹A	C₂
305	H₂OO	water oxide
306	HOSH	hydrogen thioperoxide
307	H₂S₂	Disulfane	¹A	C₂
308	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
309	H₂Se₂	hydrogen diselenide
310	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
311	CH₃O^-	methoxy anion	¹A₁	C_3v
312	CH₃O⁺	Methoxy cation	³A₁	C_3v
313	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
314	NH₂OH	hydroxylamine	¹A^'	C_s
315	NH₂OH⁺	Hydroxylamine cation
316	NH₂SH	Thiohydroxylamine
317	NH₂SH	Thiohydroxylamine
318	NH₃S	sulfidoazane
319	CH₃OH	Methyl alcohol	¹A^'	C_s
320	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
321	CH₃SH	Methanethiol	¹A^'	C_s
322	CH₃SH⁺	Methanethiol cation	²A^"	C_s
323	SiH₃OH	silanol
324	NH₂OH₂⁺	protonated hydroxylamine
325	NH₃OH⁺	N-protonated hydroxylamine
326	H₂OH₂O	water dimer	¹A^'	C_s
327	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
328	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
329	LiF	lithium fluoride	¹Σ	C_∞v
330	LiCl	lithium chloride	¹Σ	C_∞v
331	LiCl⁺	lithium chloride cation	²Π	C_∞v
332	NaF⁺	sodium fluoride cation	²Σ	C_∞v
333	LiBr	Lithium Bromide	¹Σ	C_∞v
334	LiF⁺	lithium fluoride cation	²Π	C_∞v
335	TiCl	Titanium Monochloride	⁴Σ	C_∞v
336	ZnF	Zinc monofluoride	²Σ	C_∞v
337	CaBr	Calcium monobromide
338	BF	Boron monofluoride	¹Σ	C_∞v
339	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
340	GaF	Gallium monofluoride	¹Σ	C_∞v
341	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
342	AlBr	Aluminum monobromide
343	GaCl	Gallium monochloride	¹Σ_G	C_∞v
344	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
345	GaBr	Gallium monobromide
346	CF	Fluoromethylidyne	²Π	C_∞v
347	SiF	silicon monofluoride	²Π	C_∞v
348	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
349	SiCl	Clorosilylidyne	²Π	C_∞v
350	CBr	Carbon monobromide	²Π	C_∞v
351	GeF	Germanium monofluoride	²Π	C_∞v
352	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
353	GeCl	Germanium monochloride	²Π	C_∞v
354	GeCl⁺	Germanium monochloride cation
355	SiBr	Silicon monobromide	²Π	C_∞v
356	SiBr⁺	Silicon monobromide cation
357	NCl	nitrogen monochloride	³Σ	C_∞v
358	AsCl	Arsenic monochloride	³Σ	C_∞v
359	PBr	Phosphorus monobromide
360	FO	Oxygen monofluoride	²Π	C_∞v
361	ClO	Monochlorine monoxide	²Π	C_∞v
362	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
363	SF	Monosulfur monofluoride	²Π	C_∞v
364	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
365	SCl	sulfur monochloride	²Π	C_∞v
366	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
367	BrO	Bromine monoxide	²Π	C_∞v
368	BrO⁺	Bromine monoxide cation
369	SBr	Sulfur monobromide radical
370	SBr⁺	Sulfur monobromide cation
371	SeBr	Selenium monobromide
372	BrCl	Bromine monochloride	¹Σ	C_∞v
373	F₂	Fluorine diatomic	¹Σ_g	D_∞h
374	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
375	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
376	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
377	ClF⁺	clorine monofluoride cation	²Π	C_∞v
378	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
379	BrF	Bromine monofluoride	¹Σ	C_∞v
380	Br₂	Bromine diatomic	¹Σ_g	D_∞h
381	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
382	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
383	HCF	Fluoromethylene	¹A^'	C_s
384	HCF	Fluoromethylene	³A^"	C_s
385	HSiF	fluorosilylene
386	HSiCl	Chlorosilylene
387	HSiBr	monobromosilylene
388	HOF	Hypofluorous acid	¹A^'	C_s
389	HOCl	hypochlorous acid	¹A^'	C_s
390	HOCl⁺	hypochlorous acid cation
391	F₂H⁺	Fluorine, protonated	¹A^'	C_s
392	ClFH⁺	Chlorine fluoride, F-protonated
393	FClH⁺	Chlorine fluoride, Cl-protonated
394	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
395	CH₂Br	bromomethyl radical
396	CH₂F	fluoromethyl radical	²A	C_s
397	CH₂F⁺	fluoromethyl cation
398	CH₂Cl⁺	chloromethyl cation
399	CH₂Cl	chloromethyl radical	²A^'	C_s
400	CH₂Cl	chloromethyl radical	²B₁	C_2v
401	NH₂Cl	chloramine	¹A^'	C_s
402	CH₃F⁺	methyl fluoride cation
403	CH₃F	Methyl fluoride	¹A₁	C_3v
404	CH₃Cl	Methyl chloride	¹A₁	C_3v
405	CH₃Cl⁺	Methyl chloride cation
406	SiH₃F	monofluorosilane	¹A₁	C_3v
407	SiH₃Cl	chlorosilane	¹A₁	C₁
408	CH₃Br	methyl bromide	¹A₁	C_3v
409	GeH₃F	monofluorogermane
410	GeH₃Cl	monochlorogermane
411	SiH₃Br	bromosilane	¹A₁	C_3v
412	NH₃Cl⁺	protonated monochloroammonia
413	CH₃ClH⁺	methyl chloride, protonated
414	NH₄Cl	Ammonium chloride
415	LiNe⁺	Lithium Neon cation
416	Ar₂	Argon diatomic	¹S_g	D_∞h
417	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
418	C₃	carbon trimer	¹Σ_g	D_∞h
419	C₃	carbon trimer	¹A₁	C_2v
420	SiC₂	Silicon dicarbide
421	C₃H₄	cyclopropene	¹A₁	C_2v
422	CH₂CCH₂	allene	¹A₁	D_2d
423	CH₃CCH	propyne	¹A^'	C_3v
424	CH₂CHCH₃	Propene	¹A^'	C_s
425	C₃H₇	n-Propyl radical	²A^"	C₁
426	C₃H₇⁺	cyclopropane, protonated
427	CH₃CHCH₃	Isopropyl radical	²A	C₂
428	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
429	CH₃CHCH₃⁺	Isopropyl cation
430	C₃H₈	Propane	¹A₁	C_2v
431	Si₃H₈	trisilane
432	LiCN	lithium cyanide	¹Σ	C*V LiCN
433	KCN	Potassium cyanide	¹Σ	C_∞v
434	KCN	Potassium cyanide	¹Σ	C_∞v
435	KCN	Potassium cyanide	¹A^'	C_s
436	ZnCN	Zinc monocyanide	²Σ	C_∞v
437	ZnNC	Zinc isocyanide	²Σ	C_∞v
438	AlCN	Aluminum monocyanide
439	AlNC	Aluminum isocyanide
440	CNN	Diazocarbene
441	N₃	azide radical	²Π_g	D_∞h
442	N₃⁺	azide cation	³Σ_g	D_∞h
443	N₃⁺	azide cation	³Σ	C_∞v
444	HCNN	diazomethyl radical
445	HN₃	hydrogen azide	¹A^'	C_s
446	HN₃⁺	Hydrazoic acid cation
447	HNCNH	diiminomethane	¹A	C₂
448	HNNNH⁺	1,2-Triazadienium
449	NH₂NN⁺	hydrazoic acid, protonated
450	CH₃CN	Acetonitrile	¹A₁	C_3v
451	CH₃CN^-	acetonitrile anion	²E	C_3v
452	CH₃CN^-	acetonitrile anion	²A^'	C_s
453	CHNCH₂	2H-Azirine
454	CHNHCH	1H-Azirine
455	H₂CCNH	Ethenimine
456	H₂CNCH	methyleneaminomethylene
457	HCCNH₂	Ethynamine
458	HCNCH₂⁺	2H-Azirine cation
459	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
460	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
461	NH₂CNH⁺	cyanamide, cn protonated
462	NH₃CN⁺	cyanamide, amine protonated
463	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
464	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
465	CH₃CH₂NH₂	Ethylamine
466	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
467	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
468	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
469	Li₂O	dilithium oxide	¹Σ_g	D_∞h
470	Na₂O	disodium monoxide	¹Σ_g	Linear
471	Na₂O	disodium monoxide	¹A₁	C_2v
472	Na₂S	Sodium sulfide
473	Na₂S	Sodium sulfide
474	LiO₂	Lithium dioxide
475	NaO₂	Sodium superoxide
476	NCO	isocyanato radical	²Π	C_∞v
477	N₂O	Nitrous oxide	¹Σ	C_∞v
478	N₂O^-	Nitrous oxide anion	²A^'	C_s
479	OCS	Carbonyl sulfide	¹Σ	C_∞v
480	CS₂	Carbon disulfide	¹Σ_g	D_∞h
481	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
482	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
483	OCSe	Carbonyl selenide	¹Σ	C_∞v
484	SCSe	Carbon sulfide selenide
485	NO₂	Nitrogen dioxide	²A₁	C_2v
486	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
487	NSO	sulfinyl amidogen
488	SNO	Nitrogen oxide sulfide
489	O₃	Ozone	¹A₁	C_s
490	SO₂	Sulfur dioxide	¹A₁	C_2v
491	SSO	Disulfur monoxide	¹A^'	C_s
492	S₃	Sulfur trimer	¹A₁	C_2v
493	S₃	Sulfur trimer
494	SeO₂	Selenium dioxide	¹A₁	C_2v
495	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
496	HCCO	ketenyl radical	²Π	C_∞v
497	HCCO	ketenyl radical	²A^"	C_s
498	HCNO	fulminic acid	¹Σ	C_∞v
499	HNCS	Isothiocyanic acid
500	HSCN	thiocyanic acid	¹A^'	C_s
501	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
502	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
503	O₃H⁺	protonated ozone	¹A^'	C_s
504	O₃H⁺	protonated ozone
505	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
506	C₂H₂O	Oxirene	¹A₁	C_2v
507	CH₂CO	Ketene	¹A₁	C_2v
508	CH₂CS	Thioketene
509	Be(OH)₂	Beryllium hydroxide
510	Be(OH)₂	Beryllium hydroxide
511	NH₂NO	Nitrosamide	¹A	C₁
512	NH₂NO	Nitrosamide
513	H₂COO	Dioxymethyl radical	²A^'	C_s
514	H₂COO⁺	dioxymethyl cation	²A^'	C_s
515	HCOOH	Formic acid	¹A^'	C_s
516	HCOOH	Formic acid
517	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
518	BH₃CO	Borane carbonyl	¹A₁	C_3v
519	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
520	CH₂COH⁺	ketene, protonated
521	CH₂NOH	formaldoxime	¹A^'	C_s
522	CH₃NO	nitrosomethane	¹A^'	C_s
523	CHONH₂	formamide	¹A^'	Planar
524	CNOH₃	1,2-oxaziridine	¹A	C₁
525	CHSNH₂	thioformamide
526	NHCHSH	Methanimidothioic acid
527	C₂H₄O	Ethylene oxide	¹A₁	C_2v
528	C₂H₄O⁺	ethylene oxide cation
529	CH₃CHO	Acetaldehyde	¹A^'	C_s
530	CH₃CHO⁺	acetaldehyde cation
531	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
532	C₂H₄S	Thiirane	¹A₁	C_2v
533	CH₂CHSH	Ethenethiol
534	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
535	NH₂CHOH⁺	Formamide, O-protonated
536	CH₃SSH	Hydrogen methyl disulfide
537	HSCH₂SH	Methanedithiol
538	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
539	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
540	NH₂CH₂OH	aminomethanol
541	CH₃CH₂SH	ethanethiol	¹A^'	C_s
542	CH₃CH₂SH	ethanethiol	¹A	C₁
543	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
544	CH₃SCH₃⁺	dimethyl sulfide cation
545	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
546	CuF₂	Copper difluoride	²Π_g	D_∞h
547	CNF	iso cyanogen fluoride	¹Σ	C_∞v
548	BrCN	Cyanogen bromide	¹Σ	C_∞v
549	FBO	Boron monofluoride monoxide
550	BeBr₂	Beryllium bromide
551	CaBr₂	Calcium dibromide
552	BF₂	Boron difluoride radical	²A₁	C_2v
553	FNO	Nitrosyl fluoride	¹A^'	C_s
554	ClNO	Nitrosyl chloride	¹A^'	C_s
555	FNS	Thionitrosyl fluoride	¹A^'	C_s
556	FSN	Thiazyl fluoride	¹A^'	C_s
557	OPCl	Phosphorus oxychloride
558	CF₂	Difluoromethylene	¹A₁	D_∞h
559	CFCl	chlorofluoromethylene	¹A^'	C_s
560	SiF₂	Silicon difluoride	¹A₁	C_2v
561	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
562	GeCl₂	Germanium dichloride	¹A₁	C_2v
563	CBr₂	dibromomethylene	¹A₁	C_2v
564	CBr₂	dibromomethylene	³B₁	C_2v
565	FOO⁺	Fluorine dioxide cation
566	OClO	Chlorine dioxide	²B₁	D_∞h
567	OClO^-	Chlorine dioxide anion	¹A^'	C_s
568	ClSO	Sulfur chloride oxide	²A^"	C_s
569	BrOO	Bromine dioxide
570	OBrO	Bromine dioxide radical	²B₁	C_2v
571	PF₂	Phosphorus difluoride
572	PF₂⁺	Phosphorus difluoride cation
573	FClO	chlorosyl fluoride	¹A^'	C_s
574	ClOF	Chlorine hypofluorite	¹A^'	C_s
575	SF₂	sulfur difluoride	¹A₁	C_2v
576	SeF₂	Selenium difluoride
577	SeCl₂	Selenium Dichloride
578	SBr₂	Sulfur dibromide
579	SeBr₂	Selenium dibromide
580	Br₃^-	tribromide anion
581	SFCl	Sulfur chloride fluoride
582	HCCF	Fluoroacetylene	¹Σ	C_∞v
583	HCCBr	bromoacetylene	¹Σ	C_∞v
584	CHCl₂	dichloromethyl radical	²B₁	C_2v
585	CHCl₂	dichloromethyl radical	²A^'	C_s
586	CHF₂	difluoromethyl radical	²A	C_s
587	CHF₂⁺	difluoromethyl cation
588	CHFCl	Chlorofluoromethyl radical
589	CHFCl⁺	Chlorofluoromethyl cation
590	CHCl₂⁺	dichloromethyl cation
591	CHBr₂	dibromomethyl radical
592	NHF₂	difluoramine
593	NHCl₂	dichloroamine
594	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
595	SiH₂F₂	difluorosilane
596	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
597	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
598	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
599	CH₂Br₂	dibromomethane	¹A₁	C_2v
600	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
601	CH₃MgBr	Methyl Magnesium Bromide
602	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
603	CH₂FOH	fluoromethanol
604	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
605	CHClCH₃	1-chloroethyl radical	²A	C₁
606	C₂H₅Br	Ethyl bromide	¹A^'	C_s
607	C₄	Carbon tetramer	³Σ_g	D_∞h
608	C₄	Carbon tetramer
609	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
610	C₄H₄	Tetrahedrane
611	C₄H₆	1-Methylcyclopropene	¹A	C₁
612	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
613	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
614	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
615	C₂N₂	Cyanogen	¹Σ_g	D_∞h
616	As₄	Arsenic tetramer	¹A₁	T_d
617	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
618	H₂CNCN	cyanamide, methylene
619	HNCCNH	Ethenediimine
620	CH₃N₃	methyl azide	¹A^'	C_s
621	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
622	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
623	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
624	C₂H₅CN	ethyl cyanide	¹A^'	C_s
625	H₂NCHCHNH₂	diaminoethylene
626	H₂NCHCHNH₂	diaminoethylene
627	CH₇N₃	triaminomethane
628	C₄H₈	cyclobutane	¹A₁	D_2d
629	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
630	N(SiH₃)₃	trisilylamine
631	(CH₃)₃NH⁺	protonated trimethyl amine
632	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
633	Li₂O₂	dilithium dioxide
634	Na₂O₂	disodium dioxide
635	K₂O₂	dipotassium dioxide
636	C₃O	Tricarbon monoxide	¹Σ	C_∞v
637	ONNO	NO dimer	¹A_g	trans C2H
638	ONNO	NO dimer	¹A₁	cis C2V
639	ONNO	NO dimer	¹A	C₂
640	S₂N₂	Disulfur dinitride	¹A_G	D_2h
641	CS₃^--	Carbonotrithioate
642	NO₃^-	nitrate anion	¹A₁^'	D_3h
643	SO₃	Sulfur trioxide	¹A₁^'	D_3h
644	SO₃^--	Sulfate dianion
645	S₄	Sulfur tetramer
646	S₄	Sulfur tetramer
647	S₄	Sulfur tetramer
648	HNO₃	Nitric acid	¹A^'	C_s
649	NH₂NO₂	nitramide	¹A^'	C_s
650	C₃H₂O	Propadienal
651	C₃H₂O	Propadienal
652	C₂H₂O₂	Ethanedial	¹A_g	C_2h
653	C₂H₃NO	Nitrosoethylene
654	CH₃NCO	methylisocyante
655	HOCH₂CN	cyanomethanol
656	CH₃NO₂	Methane, nitro-	¹A^'	C_s
657	H₃AlO₃	Aluminum hydroxide
658	CH₂CHCHO	Acrolein	¹A^'	C_s
659	CH₂CHCHO	Acrolein
660	NH₂CONH₂	Urea	¹A₁	C_2v
661	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
662	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
663	CH₂C(OH)NH₂	1-amino vinyl alchohol
664	CH₃C(OH)=NH	Ethaninidic acid
665	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
666	HCONHCH₃	N-methylformamide	¹A^'	CS cis
667	HCONHCH₃	N-methylformamide	¹A^'	CS trans
668	CH₃CSNH₂	Ethanethioamide
669	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
670	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
671	C₃H₅OH	Cyclopropanol	¹A	C₁
672	C₃H₆O	Acetone enol	¹A^'	C_s
673	C₃H₆O	Oxetane	¹A₁	C_2v
674	C₃H₆O	Oxetane	¹A^'	C_s
675	CH₃CH₂CHO	Propanal	¹A^'	C_s
676	CH₃COCH₃	Acetone	³A^"	C_s
677	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
678	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
679	CH₃COHCH₃⁺	acetone, protonated
680	C₃H₇OH	1-Propanol
681	C₃H₇SH	1-Propanethiol	¹A^'	C_s
682	Li₂F₂	Lithium fluoride dimer
683	FNO₂	Nitryl fluoride	¹A₁	C_2v
684	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
685	ClONO	chlorine nitrite	¹A^'	CS cis
686	CF₂O	Carbonic difluoride	¹A₁	C_2v
687	CF₂O⁺	Carbonic difluoride cation
688	BF₃⁺	boron trifluoride cation
689	BClF₂	Chlorodifluoroborane
690	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
691	BCl₃⁺	Boron Trichloride cation
692	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
693	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
694	CF₂Cl	difluorochloromethyl radical
695	SiF₃	Silicon trifluoride radical	²A₁	C_3v
696	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
697	CFCl₂	dichlorofluoromethyl radical
698	CBr₃	tribromomethyl radical
699	ClO₂F	Chloryl fluoride	¹A^'	C_s
700	ClOOCl	Dichlorine dioxide	¹A	C₂
701	SSCl₂	Thiothionyl chloride
702	NF₃	Nitrogen trifluoride	¹A₁	C_3v
703	NCl₃	nitrogen trichloride	¹A₁	C_3v
704	AsCl₃	Arsenous trichloride	¹A₁	C_3v
705	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
706	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
707	ClF₃	Chlorine trifluoride	¹A₁	C_2v
708	HClO₃	Chloric Acid	¹A^'	C_s
709	HClO₃	Chloric Acid	¹A	C₁
710	CHF₃	Methane, trifluoro-	¹A₁	C_3v
711	SiHF₃	trifluorosilane
712	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
713	CHFClBr	fluorochlorobromomethane	¹A	C₁
714	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
715	CHBr₂F	dibromofluoromethane
716	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
717	AsF₃H⁺	Arsenic trifluoride, protonated
718	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
719	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
720	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
721	C₂H₂Br₂	1,1-dibromoethene
722	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
723	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
724	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
725	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
726	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
727	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
728	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
729	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
730	CH₂BrCH₂Cl	1-bromo-2-chloroethane
731	CH₂BrCH₂Cl	1-bromo-2-chloroethane
732	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
733	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
734	CH₂CHCH₂F	Allyl Fluoride
735	CH₂CHCH₂F	Allyl Fluoride
736	CH₃CHCHF	trans-1-Fluoro-1-propene
737	CH₂FCH₂OH	2-fluoroethanol
738	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
739	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
740	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
741	CH₂FCH₂CH₃	1-Fluoropropane
742	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
743	B₅H₉	pentaborane9
744	C₅H₄	pentatetraene
745	C₅H₆	Propellane	¹A₁	D_3h
746	C₅H₈	Bicyclo[1.1.1]pentane
747	CH₃CCCH₂CH₃	2-Pentyne
748	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
749	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
750	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
751	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
752	C₄H₅N	Pyrrole	¹A₁	C_2v
753	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
754	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
755	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
756	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
757	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
758	B₂O₃	diboron trioxide
759	B₂O₃	diboron trioxide
760	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
761	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
762	CHOOCHO	diformyl ether
763	C₃H₃NO	Isoxazole	¹A^'	C_s
764	C₃H₃NS	Thiazole
765	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
766	C₄H₄Se	selenophene
767	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
768	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
769	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
770	CH₂CHSCHCH₂	Divinyl sulfide
771	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
772	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
773	C₄H₈O	Furan, tetrahydro-	¹A	C₂
774	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
775	C₄H₁₀O	Methyl propyl ether	¹A	C₁
776	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
777	C₄H₉SH	1-Butanethiol
778	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
779	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
780	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
781	GeF₄	Germanium tetrafluoride	¹A₁	T_d
782	CBrCl₂F	bromodichlorofluoromethane
783	CBr₂ClF	dibromochlorofluoromethane
784	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
785	CFBr₃	fluorotribromomethane	¹A₁	C_3v
786	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
787	CBr₄	Carbon tetrabromide	¹A₁	T_d
788	SiBr₄	Silicon tetrabromide	¹A₁	T_d
789	GeBr₄	Germanium tetrabromide
790	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
791	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
792	SeF₄	Selenium tetrafluoride
793	SCl₄	Sulfur tetrachloride
794	CH₂ClCCCl	1,3-dichloropropyne
795	CHClCCHCl	1,3-dichloroallene
796	CHCl₂CCH	3,3-dichloropropyne
797	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
798	CHCl₂CHO	dichloroacetaldehyde
799	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
800	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
801	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
802	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
803	CH₂FCH₂CH₂F	1,3-difluoropropane
804	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
805	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
806	C₂H₂N₂O	Furazan
807	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
808	C₆H₆	Prismane
809	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
810	C₆H₆	Benzene	¹A_1g	D_6h
811	C₆H₆	Benzvalene	¹A₁	C_2v
812	C₆H₆	Dewar Benzene
813	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
814	C₆H₆⁺	Benzene cation
815	C₆H₆⁺	Benzene cation	²B_1g	D_2h
816	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
817	C₆H₁₀	3-Hexyne	¹A₁	C_2v
818	C₆H₁₀	3-Hexyne	¹A	C₂
819	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
820	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
821	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
822	Li₂CO₃	Lithium Carbonate	¹A₁	C_2v
823	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
824	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
825	C₃H₂O₃	vinylene carbonate
826	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
827	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
828	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
829	C₅H₆O	2H-Pyran
830	C₅H₆O	Pentadienal
831	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
832	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
833	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
834	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
835	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
836	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
837	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
838	C₄F₂	difluorobutadiyne
839	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
840	C₂ClF₃	Ethene, chlorotrifluoro-
841	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
842	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
843	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
844	C₂Br₄	tetrabromoethene
845	SiF₅^-	silicon pentafluoride anion
846	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
847	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
848	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
849	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
850	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
851	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
852	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
853	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
854	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
855	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
856	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
857	C₄H₈O₂	Butanoic acid	¹A	C₁
858	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
859	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
860	C₇H₈	Quadricyclane
861	CH(CN)₃	tricyanomethane
862	HN=C=C(CN)₂	Dicyanoketenimine
863	C₅H₄O₂	furfural	¹A^'	OCCO cis
864	C₅H₄O₂	furfural	¹A^'	OCCO trans
865	C₇H₁₀	Norbornene
866	C₆H₁₂O	Oxepane
867	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
868	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
869	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
870	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
871	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
872	C₈H₁₆	cyclooctane
873	S₄N₄	Tetrasulfur tetranitride
874	C₆H₅CHO	benzaldehyde	¹A^'	C_s
875	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane
876	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
877	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
878	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
879	C₆H₄Cl₂	1,4-dichlorobenzene
880	C₆H₅NO	nitrosobenzene	¹A^'	C_s
881	C₉H₂₀	Nonane	¹A₁	C_2v
882	C₃F₆	hexafluoropropene
883	C₈H₁₈O	1-Octanol
884	C₁₀H₈	naphthalene	¹A_g	D_2h
885	C₁₀H₁₀	bullvalene
886	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
887	C₁₂H₈	biphenylene	¹A_g	D_2h
888	C₁₂H₁₀	biphenyl	¹A	D₂
889	S₂F₁₀	disulphur decafluoride
890	C₁₃H₁₀	Fluorene
891	C₁₄H₁₄	Bibenzyl	¹A	C₂
892	C₆H₅COC₆H₅	benzophenone	¹A	C₂
893	C₁₉H₁₆	Triphenylmethane	¹A	C₃

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	He^-	Helium atom anion	he-
8	HeH	Helium hydride	heh
9	Li	Lithium atom	li
10	Li⁺	Lithium atom cation	li+
11	Na	Sodium atom	na
12	Na^-	Sodium atom anion	na-
13	Na⁺	Sodium atom cation	na+
14	K^-	Potassium atom anion	k-
15	K⁺	Potassium atom cation	k+
16	Cu	Copper atom	cu
17	Cu^-	Copper atom anion	cu-
18	Cu⁺	Copper atom cation	cu+
19	LiH	Lithium Hydride	lih
20	LiH^-	lithium hydride anion	lih-
21	NaH	sodium hydride	nah
22	NaH^-	sodium hydride anion	nah-
23	NaH⁺	sodium hydride cation	nah+
24	KH⁺	Potassium hydrogen cation	kh+
25	CuH	Copper monohydride	cuh
26	Be	Beryllium atom	be
27	Be^-	Beryllium atom anion	be-
28	Be⁺	Beryllium atom cation	be+
29	Mg	Magnesium atom	mg
30	Mg^-	Magnesium atom anion	mg-
31	Mg⁺	Magnesium atom cation	mg+
32	Ca	Calcium atom	ca
33	Ca^-	Calcium atom anion	ca-
34	Ca⁺	Calcium atom cation	ca+
35	Zn	Zinc atom	zn
36	Zn^-	Zinc atom anion	zn-
37	Zn⁺	Zinc atom cation	zn+
38	BeH	beryllium monohydride	beh
39	BeH^-	berylium monohydride anion	beh-
40	BeH⁺	beryllium monohydride cation	beh+
41	MgH^-	magnesium monohydride anion	mgh-
42	MgH⁺	magnesium monohydride cation	mgh+
43	CaH	Calcium monohydride	cah
44	CaH⁺	Calcium monohydride cation	cah+
45	TiH	Titanium monohydride	tih
46	ZnH	Zinc monohydride	znh
47	BeH₂	beryllium dihydride	beh2
48	CaH₂	Calcium Hydride	cah2
49	ZnH₂	Zinc hydride	znh2
50	B	Boron atom	b
51	B^-	Boron atom anion	b-
52	B⁺	Boron atom cation	b+
53	Al	Aluminum atom	al
54	Sc	Scandium atom	sc
55	Sc⁺	Scandium cation	sc+
56	BH^-	boron monohydride anion	bh-
57	BH⁺	boron monohydride cation	bh+
58	AlH	aluminum monohydride	alh
59	AlH^-	aluminum monohydride anion	alh-
60	AlH⁺	aluminum monohydride cation	alh+
61	ScH	Scandium monohydride	sch
62	BH₂	boron dihydride	bh2
63	BH₂^-	boron dihydride anion	bh2-
64	BH₂⁺	Boron dihydride cation	bh2+
65	AlH₂	aluminum dihydride	alh2
66	AlH₂^-	aluminum dihydride anion	alh2-
67	AlH₂⁺	aluminum dihydride cation	alh2+
68	BH₃	boron trihydride	bh3
69	BH₃^-	boron trihydride anion	bh3-
70	AlH₃⁺	aluminum trihydride cation	alh3+
71	GaH₃	Gallium trihydride	gah3
72	AlH₄^-	Aluminum tetrahydride anion	alh4-
73	C^-	Carbon atom anion	c-
74	C⁺	Carbon atom cation	c+
75	Si	Silicon atom	si
76	Si⁺	Silicon atom cation	si+
77	Ti	Titanium atom	ti
78	Ti^-	Titanium atom anion	ti-
79	Ti⁺	Titanium atom cation	ti+
80	Sn	Tin atom	sn
81	Sn⁺	Tin cation	sn+
82	CH^-	methylidyne anion	ch-
83	CH⁺	Methylidyne cation	ch+
84	SiH^-	silicon monohydride anion	sih-
85	SiH₂	silicon dihydride	sih2
86	SiH₂^-	silicon dihydride anion	sih2-
87	SiH₂⁺	silicon dihydride cation	sih2+
88	GeH₂^-	germylene anion	geh2-
89	CH₃	Methyl radical	ch3
90	CH₃^-	methyl anion	ch3-
91	CH₃⁺	methyl cation	ch3+
92	SiH₃^-	Silyl anion	sih3-
93	CD₄	methane-d4	cd4
94	CH₂D₂	methane-d2	ch2d2
95	CH₃D	methane-d	ch3d
96	CH₄⁺	Methane cation	ch4+
97	CHD₃	methane-d3	chd3
98	SnH₄	Stannane	snh4
99	N^-	Nitrogen atom anion	n-
100	N⁺	Nitrogen atom cation	n+
101	P	Phosphorus atom	p
102	P^-	Phosphorus atom anion	p-
103	P⁺	Phosphorus atom cation	p+
104	V	Vanadium atom	v
105	Sb	Antimony atom	sb
106	NH	Imidogen	nh
107	NH^-	Imidogen anion	nh-
108	NH⁺	imidogen cation	nh+
109	PH^-	phosphorus monohydride anion	ph-
110	PH⁺	phosphorus monohydride cation	ph+
111	AsH⁺	Arsenic monohydride cation	ash+
112	SbH	Antimony monohydride	sbh
113	ND₂	Amidogen-d2	nd2
114	NH₂^-	amino anion	nh2-
115	PH₂	Phosphino radical	ph2
116	PH₂^-	Phosphino anion	ph2-
117	PH₂⁺	Phosphino cation	ph2+
118	AsH₂	Arsenic dihydride	ash2
119	AsH₂⁺	Arsenic dihydride cation	ash2+
120	ND₃	Ammonia-d3	nd3
121	NH₃⁺	ammonia cation	nh3+
122	SbH₃	Stibine	sbh3
123	PH₄⁺	phosphonium cation	ph4+
124	O^-	Oxygen atom anion	o-
125	O⁺	Oxygen atom cation	o+
126	Cr	Chromium atom	cr
127	Te	Tellurium atom	te
128	Te⁺	Tellurium atom cation	te+
129	DO	Hydroxyl-d	od
130	DS	Mercapto-d	ds
131	HS	Mercapto radical	hs
132	TeH	Telluryl radical	teh
133	D₂O	Deuterium oxide	d2o
134	D₂S	Hydrogen sulfide-d2	d2s
135	H₂S^-	Hydrogen sulfide anion	h2s-
136	H₂Te	Hydrogen Telluride	h2te
137	Mn	Manganese atom	mn
138	I	Iodine atom	iodine
139	I^-	Iodine atom anion	iodine-
140	I⁺	Iodine atom cation	iodine+
141	DF	Hydrofluoric acid-d	df
142	DCl	Hydrochloric acid-d	dcl
143	HI	Hydrogen iodide	hi
144	HI⁺	Hydrogen iodide cation	hi+
145	H₂F⁺	dihydrogen fluoride cation	h2f+
146	H₂I⁺	Iodonium	h2i+
147	Ne^-	Neon atom anion	ne-
148	Ne⁺	Neon atom cation	ne+
149	Ar	Argon atom	ar
150	Ar^-	Argon atom anion	ar-
151	Ar⁺	Argon atom cation	ar+
152	Fe	Iron atom	fe
153	Xe	Xenon atom	xe
154	NeH	neon hydrogen	neh
155	NeH⁺	neon hydrogen cation	neh+
156	XeH⁺	Xenon, protonated	xeh+
157	Co	Cobalt atom	cobalt
158	Li₂	Lithium diatomic	li2
159	Li₂^-	lithium diatomic anion	li2-
160	Li₂⁺	lithium diatomic cation	li2+
161	NaLi^-	lithium sodium anion	lina-
162	NaLi⁺	lithium sodium cation	lina+
163	LiK	Lithium Potassium	lik
164	NaK	Sodium Potassium	nak
165	K₂	Potassium diatomic	k2
166	Cu₂	Copper diatomic	cu2
167	LiBe	Lithium Beryllium	libe
168	LiMg	Lithium magnesium	limg
169	NaBe	Sodium Beryllium	nabe
170	NaMg	Sodium Magnesium	namg
171	Be₂	Beryllium diatomic	be2
172	Be₂^-	Beryllium diatomic anion	be2-
173	Be₂⁺	Beryllium diatomic cation	be2+
174	Mg₂	Magnesium diatomic	mg2
175	Mg₂^-	magnesium diatomic anion	mg2-
176	Mg₂⁺	magnesium diatomic cation	mg2+
177	Ca₂	Calcium diatomic	ca2
178	LiB	Lithium boride	lib
179	BeB	Beryllium monoboride	beb
180	B₂	Boron diatomic	b2
181	B₂^-	Boron diatomic anion	b2-
182	Al₂	Aluminum diatomic	al2
183	Al₂^-	aluminum diatomic anion	al2-
184	Al₂⁺	aluminum diatomic cation	al2+
185	Ga₂	Gallium diatomic	ga2
186	LiBH₄	Lithium borohydride	libh4
187	Al₂H₆	dialane	al2h6
188	Ga₂H₆	digallane	ga2h6
189	LiC	Lithium Carbide	lic
190	BeC	Beryllium Carbide	bec
191	BC	boron monocarbide	bc
192	BC^-	boron monocarbide anion	bc-
193	BC⁺	boron monocarbide cation	bc+
194	AlC	Aluminum carbide	alc
195	C₂	Carbon diatomic	c2
196	C₂^-	carbon diatomic anion	c2-
197	C₂⁺	carbon diatomic cation	c2+
198	SiC	silicon monocarbide	sic
199	SiC^-	silicon monocarbide anion	sic-
200	SiC⁺	silicon monocarbide cation	sic+
201	Si₂	Silicon diatomic	si2
202	Si₂^-	silcon diatomic anion	si2-
203	Si₂⁺	silcon diatomic cation	si2+
204	Ge₂	Germanium diatomic	ge2
205	C₂H⁺	Ethynyl cation	c2h+
206	ZnCH₂	Zinc methylene	znch2
207	C₂H₂	Acetylene	c2h2
208	CCH₂	vinylidene	vinylidene
209	CuCH₃	monomethyl copper	cuch3
210	ZnCH₃	Zinc monomethyl	znch3
211	C₂H₄	Ethylene	c2h4
212	C₂H₄^-	Ethylene anion	c2h4-
213	CH₃CH	methylmethylene	ch3ch
214	CH₂SiH₂	silaethylene	ch2sih2
215	C₂H₅^-	Ethyl anion	c2h5-
216	C₂H₅⁺	Ethyl cation	c2h5+
217	CH₃SiH₃	methyl silane	ch3sih3
218	GeH₃CH₃	methyl germane	geh3ch3
219	C₂H₇⁺	Ethane, protonated	c2h7+
220	LiN⁺	Lithium Nitride cation	lin+
221	BeN	Beryllium mononitride	ben
222	BeN^-	Beryllium mononitride anion	ben-
223	BeN⁺	Beryllium mononitride cation	ben+
224	BN^-	boron nitride anion	bn-
225	AlN^-	aluminum mononitride anion	aln-
226	AlN⁺	aluminum mononitride cation	aln+
227	AlP	Aluminum monophosphide	alp
228	GaN	Gallium mononitride	gan
229	BN	boron nitride	bn
230	BN⁺	boron nitride cation	bn+
231	AlN	Aluminum nitride	aln
232	CN^-	cyanide anion	cn-
233	CN⁺	Cyano cation	cn+
234	CP	Carbon monophosphide	cp
235	CP^-	carbon monophosphide anion	cp-
236	CP⁺	carbon monophosphide cation	cp+
237	SiN	Silicon nitride	sin
238	SiN^-	silicon mononitride anion	sin-
239	SiN⁺	silicon mononitride cation	sin+
240	SiP^-	Silicon monophosphide anion	sip-
241	SiP⁺	Silicon monophosphide cation	sip+
242	TiN	Titanium mononitride	tin
243	N₂⁺	diatomic nitrogen cation	n2+
244	PN^-	phosphorus nitride anion	pn-
245	PN⁺	phosphorus nitride cation	pn+
246	P₂	Phosphorus diatomic	p2
247	P₂^-	phosphorus diatomic anion	p2-
248	P₂⁺	phosphorus diatomic cation	p2+
249	AsN	Arsenic mononitride	asn
250	AsP	Arsenic monophosphide	asp
251	SbN	Antimony nitride	sbn
252	As₂	Arsenic diatomic	as2
253	HNB	hydrogen nitrogen boron	hnb
254	HNC	hydrogen isocyanide	hnc
255	HCN^-	Hydrogen cyanide anion	hcn-
256	HCP	Phosphaethyne	hcp
257	NNH	Dinitrogen monohydride	nnh
258	HPO	Hydrogen phosphorus oxide	hpo
259	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
260	CNH₂	Aminomethylidyne radical	cnh2
261	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
262	H₂CN	Dihydrogen cyanide radical	h2cn
263	H₂CN⁺	hydrocyanonium cation	h2cn+
264	HCNH	methyleneazane	hcnh
265	HCNH⁺	N-protonated HCN	hcnh+
266	N₂H₂	(E)-diazene	n2h2
267	N₂H₂	(Z)-Diazene	n2h2z
268	CH₂PH	Phosphaethene	ch3p
269	N₂H₄⁺	hydrazine cation	n2h4+
270	P₂H₄	Diphosphine	p2h4
271	CH₃NH₂⁺	methyl amine cation	ch3nh2+
272	CH₃PH₂	Methyl phosphine	ch3ph2
273	CH₃NH₃⁺	protonated methylamine	ch3nh3+
274	NH₃NH₃	Ammonia Dimer	nh3nh3
275	LiO	lithium oxide	lio
276	LiO^-	lithium oxide anion	lio-
277	LiO⁺	lithium oxide cation	lio+
278	LiS	Lithium monosulfide	lis
279	LiS⁺	Lithium sulfide cation	lis+
280	NaO	sodium monoxide	nao
281	NaO^-	sodium oxide anion	nao-
282	NaO⁺	sodium oxide cation	nao+
283	KO	Potassium monoxide	ko
284	KO⁺	Potassium monoxide cation	ko+
285	NaS	Sodium sulfide	nas
286	CuO	Copper Monoxide	cuo
287	BeO	beryllium oxide	beo
288	BeO^-	Beryllium monoxide anion	beo-
289	BeO⁺	Beryllium monoxide cation	beo+
290	BeS	beryllium sulfide	bes
291	MgO	magnesium oxide	mgo
292	MgO^-	magnesium oxide anion	mgo-
293	MgO⁺	magnesium oxide cation	mgo+
294	MgS	magnesium sulfide	mgs
295	MgS^-	magnesium sulfide anion	mgs-
296	ZnO	zinc monoxide	zno
297	ZnS	Zinc sulfide	zns
298	BeS^-	Beryllium monosulfide anion	bes-
299	BeS⁺	Beryllium monosulfide cation	bes+
300	BO^-	boron monoxide anion	bo-
301	AlO	Aluminum monoxide	alo
302	AlO^-	Aluminum monoxide anion	alo-
303	AlO⁺	aluminum monoxide cation	alo+
304	BS	boron sulfide	bs
305	BS^-	boron monosulfide anion	bs-
306	BS⁺	boron monosulfide cation	bs+
307	AlS	Aluminum sulfide	als
308	AlS^-	aluminum monosulfide anion	als-
309	AlS⁺	aluminum monosulfide cation	als+
310	ScO	Scandium monoxide	sco
311	BO⁺	boron monoxide cation	bo+
312	CS	carbon monosulfide	cs
313	CS^-	carbon monosulfide anion	cs-
314	CS⁺	carbon monosulfide cation	cs+
315	SiO^-	silicon monoxide anion	sio-
316	SiO⁺	silicon monoxide cation	sio+
317	SiS^-	silicon monosulfide anion	sis-
318	SiS⁺	silicon monosulfide cation	sis+
319	TiO	Titanium monoxide	tio
320	CSe^-	Carbon monoselenide anion	cse-
321	CSe⁺	Carbon monoselenide cation	cse+
322	NS^-	nitrogen sulfide anion	ns-
323	NS⁺	nitrogen sulfide cation	ns+
324	PO^-	phosphorus monoxide anion	po-
325	PO⁺	phosphorus monoxide cation	po+
326	PS^-	phosphorus monosulfide anion	ps-
327	PS⁺	phosphorus monosulfide cation	ps+
328	VO	Vanadium monoxide	vo
329	AsO	Arsenic monoxide	aso
330	NSe	Nitrogen monoselenide	nse
331	O₂	Oxygen diatomic	o2
332	O₂^--	dioxygen dianion	o2--
333	O₂⁺	diatomic oxygen cation	o2+
334	SO^-	sulfur monoxide anion	so-
335	S₂^-	sulfur diatomic anion	s2-
336	S₂⁺	sulfur diatomic cation	s2+
337	SeO^-	selenium monoxide anion	seo-
338	SeO⁺	selenium monoxide cation	seo+
339	SeS	Selenium monosulfide	ses
340	SeS^-	selenium monosulfide anion	ses-
341	SeS⁺	selenium monosulfide cation	ses+
342	TeO	Tellurium monoxide	teo
343	Se₂^-	selenium diatomic anion	se2-
344	Se₂⁺	selenium diatomic cation	se2+
345	Te₂	Tellurium diatomic	te2
346	NaOH	sodium hydroxide	naoh
347	MgOH	magnesium hydroxide	mgoh
348	CaOH	Calcium monohydroxide	caoh
349	HCS	Thioformyl radical	hcs
350	HCS^-	Thioformyl anion	hcs-
351	HCS⁺	Thioformyl cation	hcs+
352	HNO^-	Nitrosyl hydride anion	hno-
353	HNS	Sulfur imide	hns
354	HNS^-	Sulfur imide anion	hns-
355	HO₂	Hydroperoxy radical	ho2
356	HO₂^-	Hydroperoxy anion	ho2-
357	HS₂	Thiosulfeno radical	hs2
358	H₂CO	Formaldehyde	h2co
359	HOCH	hydroxycarbene	hoch
360	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
361	CH₂OH	Hydroxymethyl radical	ch2oh
362	CH₃O	Methoxy radical	ch3o
363	CH₃S	thiomethoxy	ch3s
364	NH₃O	Ammonia Oxide	nh3o
365	H₂POH	Phosphinous acid	h2poh
366	H₃PO	Phosphine oxide	h3po
367	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
368	CH₃OH^-	Methyl alcohol anion	ch3oh-
369	CH₃SeH	Methane selenol	ch3seh
370	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
371	H₂ONH₃	Water Ammonia Dimer	h2onh3
372	LiCl^-	lithium chloride anion	licl-
373	NaF	sodium fluoride	naf
374	NaF^-	sodium fluoride anion	naf-
375	KF	Potassium Fluoride	kf
376	NaCl	Sodium Chloride	nacl
377	NaCl^-	sodium chloride anion	nacl-
378	NaCl⁺	sodium chloride cation	nacl+
379	KCl	Potassium Chloride	kcl
380	CuF	Copper monofluoride	cuf
381	LiBr^-	lithium bromide anion	libr-
382	LiBr⁺	lithium bromide cation	libr+
383	CuCl	Copper monochloride	cucl
384	NaBr	Sodium Bromide	nabr
385	NaBr^-	sodium bromide anion	nabr-
386	NaBr⁺	sodium bromide cation	nabr+
387	KBr	Potassium Bromide	kbr
388	LiI	Lithium Iodide	lii
389	NaI	Sodium Iodide	nai
390	KI	Potassium Iodide	ki
391	LiF^-	lithium fluoride anion	lif-
392	BeF	Beryllium monofluoride	bef
393	BeF^-	Beryllium monofluoride anion	bef-
394	BeF⁺	Beryllium monofluoride cation	bef+
395	BeCl	beryllium monochloride	becl
396	MgF	Magnesium monofluoride	mgf
397	MgF^-	magnesium fluoride anion	mgf-
398	MgF⁺	magnesium fluoride cation	mgf+
399	CaF	Calcium monofluoride	caf
400	MgCl	magnesium monochloride	mgcl
401	MgCl^-	magnesium monochloride anion	mgcl-
402	MgCl⁺	magnesium monochloride cation	mgcl+
403	CaCl	calcium monochloride	cacl
404	ZnF^-	Zinc monofluoride anion	znf-
405	ZnF⁺	Zinc monofluoride cation	znf+
406	ZnCl	Zinc monochloride	zncl
407	BeCl^-	beryllium monochloride anion	becl-
408	BeCl⁺	beryllium monochloride cation	becl+
409	BF^-	Boron monofluoride anion	bf-
410	BF⁺	Boron monofluoride cation	bf+
411	AlF^-	Aluminum monofluoride anion	alf-
412	AlF⁺	Aluminum monofluoride cation	alf+
413	BCl	boron monochloride	bcl
414	BCl^-	boron monochloride anion	bcl-
415	BCl⁺	boron monochloride cation	bcl+
416	AlCl	Aluminum monochloride	alcl
417	AlCl^-	aluminum monochloride anion	alcl-
418	AlCl⁺	aluminum monochloride cation	alcl+
419	ScF	Scandium monofluoride	scf
420	BBr	Boron monobromide	bbr
421	AlI	Aluminum monoiodide	ali
422	CF^-	carbon monofluoride anion	cf-
423	CF⁺	carbon monofluoride cation	cf+
424	CCl	carbon monochloride	ccl
425	CCl^-	carbon monochloride anion	ccl-
426	CCl⁺	carbon monochloride cation	ccl+
427	SiF^-	silicon monofluoride anion	sif-
428	SiCl^-	silicon monochloride anion	sicl-
429	SiCl⁺	silicon monochloride cation	sicl+
430	NF	nitrogen fluoride	nf
431	NF^-	nitrogen monofluorine anion	nf-
432	NF⁺	nitrogen monofluoirde cation	nf+
433	NCl^-	nitrogen monochloride anion	ncl-
434	NCl⁺	nitrogen monochloride cation	ncl+
435	PF	phosphorus monofluoride	pf
436	PF^-	phosphorus monofluoride anion	pf-
437	PF⁺	phosphorus monofluoride cation	pf+
438	PCl	phosphorus chloride	pcl
439	PCl^-	phosphorus monochloride anion	pcl-
440	PCl⁺	phosphorus monochloride cation	pcl+
441	AsF	Arsenic monofluoride	asf
442	NBr	nitrogen monobromide	nbr
443	SbF	Antimony monofluoride	sbf
444	SbCl	Antimony monochloride	sbcl
445	FO^-	flourine oxide anion	fo-
446	FO⁺	fluorine monoxide cation	fo+
447	ClO^-	chlorine monoxide anion	clo-
448	SF^-	sulfur monofluoride anion	sf-
449	SCl^-	sulfur monochloride anion	scl-
450	BrO^-	Bromine monoxide anion	bro-
451	SeF	Selenium monofluoride	sef
452	SeCl	Selenium monochloride	secl
453	IO	Iodine monoxide	io
454	ClF^-	clorine monofluoride anion	clf-
455	Cl₂	Chlorine diatomic	cl2
456	Cl₂^-	chlorine diatomic anion	cl2-
457	BrF^-	bromine fluoride anion	brf-
458	BrF⁺	bromine fluoride cation	brf+
459	BrCl^-	bromine chloride anion	brcl-
460	BrCl⁺	bromine chloride cation	brcl+
461	IF	Iodine monofluoride	if
462	ICl	Iodine monochloride	icl
463	IBr	Iodine monobromide	ibr
464	I₂	Iodine diatomic	i2
465	I₂⁺	Iodine diatomic cation	i2+
466	HCCl	Chloromethylene	hccl
467	CHBr	bromomethylene	chbr
468	DOCl	Hypochlorous acid-d	docl
469	HOBr	Hypobromous acid	hobr
470	HOBr⁺	Hypobromous acid cation	hobr+
471	HOI	Hypoiodous acid	hoi
472	FHF	Hydrogen difluoride	fhf
473	FHF^-	Hydrogen difluoride anion	fhf-
474	NH₂F	monofluoroamine	nh2f
475	H₂F₂	Hydrogen fluoride dimer	h2f2
476	CD₃F	methylfluoride-d3	cd3f
477	CD₃Cl	methyl chloride d3	cd3cl
478	CH₃I	methyl iodide	ch3i
479	SiH₃I	Silyl Iodide	sih3i
480	Ne₂	Neon diatomic	ne2
481	Ne₂⁺	Neon diatomic cation	ne2+
482	Li₃	Lithium trimer	li3
483	Li₃⁺	Lithium trimer cation	li3+
484	C₃⁺	carbon trimer cation	c3+
485	C₃H₃	cyclopropenyl radical	cpr
486	C₃H₃	Propargyl radical	propargyl
487	C₃H₃^-	Propargyl anion	c3h3-
488	C₃H₃⁺	cyclopropenyl cation	cpr+
489	C₃H₃⁺	Propargyl cation	c3h3+
490	C₃H₅	Allyl radical	allyl
491	C₃H₅⁺	Allyl cation	allyl+
492	CH₃CHCH	1-propenyl radical	ch3chch
493	Zn(CH₃)₂	dimethyl zinc	dmz
494	C₃H₆	Cyclopropane	c3h6
495	SiH₂(CH₃)₂	dimethylsilane	dms
496	NaCN	Sodium Cyanide	nacn
497	CuCN	Copper cyanide	cucn
498	CN₂	3H-Diazirin-3-ylidene	cn2
499	NCN	Cyanoimidogen	ncn
500	N₃^-	azide anion	n3-
501	HCCN	cyanomethylene	hccn
502	CH₂N₂	diazirine	ch2n2
503	CH₂NN	diazomethane	ch2nn
504	NH₂CN	cyanamide	cyanamide
505	CH₃CN⁺	Acetonitrile cation	ch3cn+
506	CH₃NC	methyl isocyanide	ch3nc
507	CH₂CHNH	vinylazine	ch2chnh
508	CH₃CHN	methylmethaniminyl radical	ch3chn
509	NHCHNH₂	aminomethanimine	cn2h4
510	C₂H₅N	Aziridine	c2h5n
511	CH₂CHNH₂	aminoethene	aminoethene
512	CH₂NCH₃	N-methylmethanimine	nmm
513	CH₃CHNH	ethanimine	ethanimine
514	NH₂BHNH₂	diaminoborane	nh2bhnh2
515	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
516	CH₃NHCH₃	Dimethylamine	ch3nhch3
517	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
518	Li₂O⁺	dilithium oxide cation	li2o+
519	Li₂S	dilithium sulfide	li2s
520	CCO	Dicarbon monoxide	cco
521	CNO^-	fulminate	cno-
522	NCO^-	cyanate	nco-
523	SCN	thiocyanato radical	scn
524	SCN^-	thiocyanide anion	scn-
525	BO₂	Boron dioxide	bo2
526	BO₂^-	Boron dioxide anion	bo2-
527	BO₂⁺	Boron dioxide cation	bo2+
528	N₂O⁺	Nitrous oxide cation	n2o+
529	NNS	Nitrogen sulfide	nns
530	PPO	Phosphorus oxide phosphide	ppo
531	CO₂	Carbon dioxide	co2
532	CO₂^-	Carbon dioxide anion	co2-
533	CO₂⁺	Carbon dioxide cation	co2+
534	OCS⁺	Carbonyl sulfide cation	cos+
535	SiO₂	silicon dioxide	sio2
536	CS₂^-	Carbon disulfide anion	cs2-
537	CS₂⁺	Carbon disulfide cation	cs2+
538	TiO₂	Titanium dioxide	tio2
539	GeS₂	Germanium disulfide	ges2
540	CSe₂	Carbon diselenide	cse2
541	SCTe	Carbon sulfide Telluride	scte
542	NO₂^-	Nitrogen dioxide anion	no2-
543	PO₂	Phosphorus dioxide	po2
544	PO₂^-	Phosphorus dioxide anion	po2-
545	PO₂⁺	Phosphorus dioxide cation	po2+
546	AsO₂	Aresenic dioxide	aso2
547	O₃^-	Ozone anion	o3-
548	O₃⁺	Ozone cation	o3+
549	SO₂^-	Sulfur dioxide anion	so2-
550	SO₂⁺	Sulfur dioxide cation	so2+
551	S₃^-	Sulfur trimer anion	s3-
552	S₃⁺	Sulfur trimer cation	s3+
553	TeO₂	Tellurium Dioxide	teo2
554	CS₂H⁺	Carbon disulfide, protonated	cs2h+
555	HNCO	Isocyanic acid	hnco
556	HOCN	cyanic acid	hocn
557	HCO₂^-	formate anion	hco2-
558	HNNO	nitrosoazane	hnno
559	HCOO	formate neutral radical	hcoo
560	HOCO	Hydrocarboxyl radical	hoco
561	HOCO⁺	Hydrocarboxyl cation	hoco+
562	HNO₂	Nitrous acid	hno2
563	HNO₂⁺	nitrous acid cation	hno2+
564	CH₂CO⁺	Ketene cation	ch2co+
565	HCCOH	ethynol	hccoh
566	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
567	CH₂O₂	Dioxirane	diox
568	H₂O₃	Hydrogen trioxide	h2o3
569	HSSSH	trisulfane	hsssh
570	NaOCH₃	Sodium methoxide	naoch3
571	CH₂CHO	Vinyloxy radical	ch2cho
572	CH₃CO	Acetyl radical	ch3co
573	CH₃CO^-	Acetyl anion	ch3co-
574	CH₃CO⁺	acetyl cation	ch3co+
575	HOCHNH	hydroxymethylimine	hochnh
576	CH₂OOH	CH2OOH radical	ch2ooh
577	CH₃OO	methylperoxy radical	ch3oo
578	CH₃OO^-	methylperoxy anion	ch3oo-
579	CH₃OO⁺	methylperoxy cation	ch3oo+
580	CH₂CHOH	ethenol	ch2choh
581	H₂CONH₂⁺	protonated formamide	h2conh2+
582	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
583	CH₂(OH)₂	methanediol	ch2o2h2
584	CH₃OOH	Methyl peroxide	ch3ooh
585	H₂OH₂CO	water formaldehyde dimer	h2oh2co
586	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
587	CH₃CH₂O	Ethoxy radical	ethoxy
588	CH₃CHOH⁺	acetaldehyde, protonated	ch3choh+
589	CH₃OCH₂	methoxymethyl radical	ch3och2
590	CH₃CH₂OH	Ethanol	etoh
591	CH₃OCH₃	Dimethyl ether	meome
592	CH₃OHH₂O	methanol water dimer	ch3ohh2o
593	H₂OCH₃OH	water methanol dimer	h2och3oh
594	ZnF₂	Zinc difluoride	znf2
595	FCN	Cyanogen fluoride	fcn
596	ClCN	chlorocyanogen	clcn
597	ICN	Cyanogen iodide	icn
598	BeF₂	Beryllium fluoride	bef2
599	MgF₂	Magnesium fluoride	mgf2
600	BeCl₂	Beryllium chloride	becl2
601	MgCl₂	Magnesium dichloride	mgcl2
602	CaCl₂	Calcium Chloride	cacl2
603	ZnCl₂	Zinc dichloride	zncl2
604	CaF₂	Calcium difluoride	caf2
605	FCO	Carbonyl fluoride	fco
606	FCO⁺	Carbonyl fluoride cation	fco+
607	ClCO	carbonyl monochloride	clco
608	BrNO	Nitrosyl bromide	brno
609	INO	Nitrosyl iodide	ino
610	CF₂^-	Difluoromethylene anion	cf2-
611	CF₂⁺	Difluoromethylene cation	cf2+
612	CCl₂	dichloromethylene	ccl2
613	CCl₂^-	dichloromethylene anion	ccl2-
614	CCl₂⁺	dichloromethylene cation	ccl2+
615	SiCl₂	Dichlorosilylene	sicl2
616	GeF₂	Germanium difluoride	gef2
617	FOO	Dioxygen monofluoride radical	foo
618	ClOO	chloroperoxy radical	cloo
619	ClOO⁺	chloroperoxy cation	cloo+
620	OClO⁺	Chlorine dioxide cation	oclo+
621	ClS₂	Sulfur chloride	cls2
622	NF₂	Difluoroamino radical	nf2
623	NF₂⁺	Difluoroamino cation	nf2+
624	F₂O	Difluorine monoxide	f2o
625	SF₂^-	sulfur difluoride anion	sf2-
626	SF₂⁺	sulfur difluoride cation	sf2+
627	Cl₂O	Dichlorine monoxide	cl2o
628	SCl₂	Sulfur dichloride	scl2
629	BrOCl	Bromine hypochlorite	brocl
630	BrOBr	Bromine oxide	brobr
631	F₃^-	trifluoride anion	f3-
632	Cl₃^-	trichloride anion	cl3-
633	I₃^-	triiodide	i3-
634	HCCF⁺	fluoroacetylene cation	hccf+
635	HCCCl	Chloroacetylene	hcccl
636	HFCO	formyl fluoride	hfco
637	HFCO⁺	formyl fluoride cation	hfco+
638	COHCl	Formyl chloride	cohcl
639	COHBr	Formyl bromide	cohbr
640	BHF₂	Difluoroborane	bhf2
641	BHCl₂	Borane, dichloro-	bhcl2
642	HOClO	Chlorous acid	hoclo
643	CH₂FCl	fluorochloromethane	ch2fcl
644	CH₂FI	fluoroiodomethane	ch2fi
645	CH₂ClI	chloroiodomethane	ch2cli
646	CH₂BrI	bromoiodomethane	ch2bri
647	CH₂I₂	Diiodomethane	ch2i2
648	CH₂CHF⁺	fluoroethene cation	ch2chf+
649	C₂H₃Cl	Ethene, chloro-	ch2chcl
650	C₂H₃Br	vinyl bromide	c2h3br
651	C₂H₃I	Vinyl iodide	c2h3i
652	CH₃OCl	methyl hypochlorite	ch3ocl
653	C₂H₅F	fluoroethane	c2h5f
654	CH₃CH₂Cl	Ethyl chloride	c2h5cl
655	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
656	C₂H₅I	Ethyl iodide	c2h5i
657	KrF₂	Krypton difluoride	krf2
658	XeF₂	Xenon difluoride	xef2
659	B₄H₁₀	Tetraborane(10)	b4h10
660	C₄⁺	Carbon tetramer cation	c4+
661	C₄H₂	Diacetylene	c4h2
662	C₂H₃CCH	1-Buten-3-yne	c2h3cch
663	C₄H₄	cyclobutadiene	cbd
664	H₂CCCCH₂	Butatriene	h2cccch2
665	C₄H₆	Cyclobutene	c822355
666	C₄H₆	Methylenecyclopropane	c6142730
667	CH₂CCHCH₃	1,2-Butadiene	butad12
668	CH₂CHCHCH₂	1,3-Butadiene	c106990
669	CH₃CCCH₃	2-Butyne	c503173
670	CHCCH₂CH₃	1-Butyne	c107006
671	CH₃CHCHCH₂	methylallyl radical	c4h7
672	C₄H₈	methylcyclopropane	mcp
673	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
674	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
675	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
676	B(CH₃)₃	trimethylborane	bme3
677	Al(CH₃)₃	trimethyl aluminum	tma
678	C(CH₃)₃	Tert-butyl radical	tbutyl
679	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
680	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
681	CH₃CH(CH₃)CH₃	Isobutane	isobutane
682	SiH(CH₃)₃	trimethylsilane	trimsi
683	Li₃N	trilithium nitride	li3n
684	C₂N₂⁺	Cyanogen cation	c2n2+
685	P₄	Phosphorus tetramer	p4
686	HCCCN	Cyanoacetylene	hcccn
687	C₃H₃N	acrylonitrile	ch2chcn
688	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
689	CH₅N₃	Guanidine	guanidine
690	C₄H₆	Bicyclo[1.1.0]butane	c157335
691	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
692	CH₆N₃⁺	guanidinium	ch6n3+
693	C₃H₇N	Cyclopropylamine	cpram
694	C₃H₇N	Azetidine	azet
695	C₂H₈N₂	Ethylenediamine	ethdiam
696	CH₃NHNHCH₃	dimethyl hydrazine	dmh
697	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
698	N(CH₃)₃	Trimethylamine	trimeam
699	P(CH₃)₃	trimethylphosphine	tmp
700	As(CH₃)₃	trimethyl arsine	tmas
701	B₂O₂	Diboron dioxide	b2o2
702	CO₃	Carbon trioxide	co3
703	CO₃^--	carbonate	co3--
704	NO₃	Nitrogen trioxide	no3
705	NO₃⁺	nitrogen trioxide cation	no3+
706	SO₃^-	Sulfur trioxide anion	so3-
707	SO₃⁺	Sulfur trioxide cation	so3+
708	SeO₃	selenium trioxide	seo3
709	TeO₃	Tellurium trioxide	teo3
710	HCO₃^-	bicarbonate anion	hco3-
711	HSO₃	Hydroxysulfonyl radical	hso3
712	C₂H₂CO	cyclopropenone	c2h2co
713	HCCCHO	2-propynal	hcccho
714	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
715	H₂CO₃	Carbonic acid	h2co3
716	H₂CS₃	thiocarbonic acid	h2cs3
717	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
718	H₂SO₃	Sulfurous acid	h2so3
719	CH₃COO^-	acetate anion	ch3coo-
720	CH₃ONO	Methyl nitrite	ch3ono
721	NH₂COOH	Carbamic acid	nh2cooh
722	H₃BO₃	Boric acid	h3bo3
723	H₃CO₃⁺	carbonic acid, protonated	h3co3+
724	C₃H₄O	2-Propyn-1-ol	c107197
725	C₃H₄O	allenol	c9000071
726	C₃H₄O	Cyclopropanone	cpone
727	C₃H₄O	Methylketene	c6004440
728	NH₂CONH₂⁺	Urea cation	urea+
729	NH₂CSNH₂	Thiourea	thiourea
730	C₂H₄O₂	1,3-dioxetane	c2h4o2
731	CH₃COOH	Acetic acid	ch3cooh
732	CH₃OCHO	methyl formate	ch3ocho
733	CHOCH₂OH	hydroxy acetaldehyde	haa
734	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
735	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
736	HCOOHH₂O	Formic acid water dimer	hcoohh2o
737	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
738	CH₃COCH₂	Acetonyl radical	ch3coch2
739	CH₃CONH₂	Acetamide	acetamide
740	C₂H₅OO	ethylperoxy radical	c2h5oo
741	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
742	C₃H₆O	2-Propen-1-ol	c107186
743	C₃H₆O	Propylene oxide	prox
744	CH₃COCH₃	Acetone	acetone
745	CH₃COCH₃^-	acetone anion	ch3coch3-
746	C₃H₆S	Thietane	thietane
747	C₃H₆S	Thiirane, methyl-	methiirane
748	CH₃CSCH₃	Thioacetone	ch3csch3
749	CH₃OOCH₃	dimethylperoxide	dmp
750	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
751	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
752	HOCH₂CH₂NH₂	monoethanolamine	mea
753	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
754	CH₃OC₂H₅	Ethane, methoxy-	etome
755	CH₃CHSHCH₃	2-Propanethiol	isoprsh
756	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
757	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
758	Na₂F₂	Sodium Fluoride Dimer	na2f2
759	Na₂Cl₂	Disodium dichloride	na2cl2
760	C₂F₂	difluoroacetylene	c2f2
761	C₂Cl₂	dichloroacetylene	c2cl2
762	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
763	ClNO₂	Nitryl chloride	clno2
764	BrONO	Bromine nitrite	brono
765	N₂F₂	(Z)-Difluorodiazene	n2f2_z
766	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
767	COFCl	Carbonic chloride fluoride	cofcl
768	CCl₂O	Phosgene	cl2co
769	Cl₂CS	Thiophosgene	cl2cs
770	COBr₂	Carbonic dibromide	cobr2
771	BF₃	Borane, trifluoro-	bf3
772	BF₃^-	Borane, trifluoro- anion	bf3-
773	AlF₃	Aluminum trifluoride	alf3
774	AlF₂Cl	Aluminum chloride difluoride	alclf2
775	ScF₃	Scandium trifluoride	ScF3
776	AlFCl₂	Aluminum dichloride fluoride	alcl2f
777	AlCl₃	Aluminum trichloride	alcl3
778	BBr₃	Boron tribromide	bbr3
779	AlBr₃	Aluminum Bromide	albr3
780	ClO₃	Chlorine trioxide	clo3
781	ClO₃^-	chlorate anion	clo3-
782	BrO₃^-	Bromate anion	bro3-
783	CF₃	Trifluoromethyl radical	cf3
784	CF₃^-	Trifluoromethyl anion	cf3-
785	CF₃⁺	Trifluoromethyl cation	cf3+
786	CCl₃	Trichloromethyl radical	ccl3
787	CCl₃^-	Trichloromethyl anion	ccl3-
788	CCl₃⁺	Trichloromethyl cation	ccl3+
789	SiCl₃	trichlorosilyl radical	sicl3
790	SiCl₃⁺	trichlorosilyl cation	sicl3+
791	FOOF	Perfluoroperoxide	foof
792	F₂SO	Thionyl Fluoride	f2so
793	FSSF	Difluorodisulfane	fssf
794	S₂F₂	Thio-thionyl fluoride	s2f2
795	SOCl₂	thionyl chloride	socl2
796	SeOCl₂	selenium oxychloride	seocl2
797	NF₃^-	Nitrogen trifluoride anion	nf3-
798	NF₃⁺	Nitrogen trifluoride cation	nf3+
799	PF₃	Phosphorus trifluoride	pf3
800	AsF₃	Arsenic trifluoride	asf3
801	PCl₃	Phosphorus trichloride	pcl3
802	SbF₃	Antimony Trifluoride	sbf3
803	SbCl₃	Antimony Trichloride	sbcl3
804	PBr₃	Phosphorus tribromide	pbr3
805	AsBr₃	Arsenic tribromide	asbr3
806	NI₃	Nitrogen triiodide	ni3
807	PI₃	Phosphorus triiodide	pi3
808	ClSSCl	Disulfur dichloride	s2cl2
809	SF₃	Sulfur trifluoride	sf3
810	BrF₃	Bromine trifluoride	brf3
811	IF₃	iodone trifluoride	if3
812	CHF₂Cl	difluorochloromethane	chf2cl
813	CHFCl₂	fluorodichloromethane	chfcl2
814	CDCl₃	trichloromethane-d	cdcl3
815	CHCl₃	Chloroform	chcl3
816	SiHCl₃	Trichlorosilane	sihcl3
817	CHF₂I	difluoroiodomethane	chf2i
818	CHFClI	fluorochloroiodomethane	chfcli
819	CHCl₂I	dichloroiodomethane	chcl2i
820	CHClBr₂	Methane, dibromochloro-	chclbr2
821	CHBr₃	bromoform	chbr3
822	CHI₃	Iodoform	chi3
823	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
824	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
825	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
826	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
827	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
828	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
829	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
830	CH₃COF	Acetyl fluoride	ch3cof
831	CH₂ClCHO	chloroacetaldehyde	ch2clcho
832	CH₃COCl	Acetyl Chloride	ch3cocl
833	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
834	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
835	CH₂CFCH₃	2-fluoropropene	2fpro
836	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
837	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
838	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
839	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
840	CH₃CHClCH₃	Propane, 2-chloro-	prcl2
841	CH₃CH₂CH₂Br	n-propyl bromide	prbr
842	CH₃CHBrCH₃	i-propyl bromide	iprbr
843	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
844	C₅H₅	cyclopentadienyl radical	c5h5
845	C₅H₅^-	cylopentadienyl anion	c5h5-
846	C₅H₆	1,3-Cyclopentadiene	c542927
847	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
848	C₅H₆	3-Penten-1-yne, (E)-	c2004695
849	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
850	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
851	C₅H₆	Cyclopropylacetylene	c6746947
852	C₅H₇	1,3-pentadienyl radical	pdyl
853	C₅H₇	cyclopentenyl radical	cpyl
854	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
855	C₅H₈	1,2-Pentadiene	c591957
856	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
857	C₅H₈	1,3-Pentadiene, (E)-	c2004708
858	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
859	C₅H₈	1,4-Pentadiene	c591935
860	C₅H₈	1-pentyne	a1pentyne
861	C₅H₈	2,3-Pentadiene	c591968
862	C₅H₈	Cyclobutane, methylene-	c1120565
863	C₅H₈	Cyclopentene	c142290
864	C₅H₈	Ethenylcyclopropane	c693867
865	C₅H₁₀	1-Butene, 2-methyl-	c563462
866	C₅H₁₀	2-Butene, 2-methyl-	c513359
867	C₅H₁₀	2-Pentene, (E)-	c646048
868	C₅H₁₀	2-Pentene, (Z)-	c627203
869	C₅H₁₀	Cyclopentane	c287923
870	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
871	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
872	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
873	C₅H₁₂	Butane, 2-methyl-	buta2
874	C₅H₁₂	Pentane	pentane
875	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
876	Si(CH₃)₄	tetramethylsilane	tms
877	N₂O₃	Dinitrogen trioxide	n2o3
878	C₃H₂N₂	Malononitrile	c3h2n2
879	CH₂N₄	1H-Tetrazole	1htz
880	C₃H₃N₂	imidazolyl radical	im
881	C₃H₃N₂^-	imidizolyl anion	im-
882	C₂H₃N₃	1H-1,2,4-Triazole	c288880
883	C₄H₄N	pyrrolide radical	c4h4n
884	C₄H₄N^-	pyrrolide anion	c4h4n-
885	C₄H₅N	(E)-2-Butenenitrile	c627269
886	C₄H₅N	(Z)-2-Butenenitrile	c1190767
887	C₄H₅N	2H-pyrrole	pyrrole2
888	C₄H₅N	3H-pyrrole	pyrrole3
889	C₄H₅N	Cyclopropanecarbonitrile	c5500210
890	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
891	C₃H₆N₂	3-Aminopropionitrile	c151188
892	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
893	CH₃CH₂CH₂CN	Butanenitrile	c109740
894	C₅H₈	Bicyclo[2.1.0]pentane	c185944
895	C₅H₈	Spiropentane	c157404
896	C₄H₉N	Cyclobutylamine	cbam
897	C₄H₉N	Pyrrolidine	pyrrolidine
898	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
899	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
900	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
901	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
902	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
903	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
904	C₃O₂⁺	Carbon suboxide cation	c3o2+
905	CaCO₃	Calcium Carbonate	caco3
906	ONONO	Nitrosyl nitrite	onono
907	PO₄^---	phosphate	po4---
908	SO₄^--	sulfate	so4--
909	HOONO₂	peroxy nitric acid	hoono2
910	HSO₄^-	bisulfate anion	hso4-
911	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
912	C₃H₂O₂	Propiolic acid	c3h2o2
913	CHOCOOH	oxo acetic acid	oaa
914	H₂SO₄	Sulfuric acid	h2so4
915	H₂SeO₄	Selenic acid	h2seo4
916	C₃H₃NO	Oxazole	oxazole
917	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
918	CH₃NO₃	Methyl nitrate	ch3no3
919	H₃PO₄	Phosphoric Acid	h3po4
920	C₄H₄O	Furan	furan
921	C₄H₄O⁺	Furan cation	furan+
922	C₄H₄S	Thiophene	furans
923	C₃H₄O₂	β–Propiolactone	beta
924	C₃H₄O₂	2-Propenoic acid	propenoic2
925	C₃H₄O₂	Methyl glyoxal	megly
926	C₃H₄O₂	propanedial	propanedial
927	C₃H₄O₂	propenalol	propenalol
928	HOCHCCHOH	allenediol	aldiol
929	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
930	C₂H₄O₃	trioxolane124	triox
931	HOCH₂COOH	Hydroxyacetic acid	hac
932	CH₂CHCONH₂	Acrylamide	c79061
933	CH₅N₃S	Hydrazinecarbothioamide	c79196
934	H₂NCH₂COOH	Glycine	glycine
935	C₄H₆O	cis-2-butenal	butenal2c
936	C₄H₆O	Cyclobutanone	cbutone
937	C₄H₆O	Furan, 2,3-dihydro-	furan23h
938	C₄H₆O	Furan, 2,5-dihydro-	furan25h
939	CH₂CHOCHCH₂	Vinyl ether	vinylether
940	CHOCHCHCH₃	2-Butenal	butenal2
941	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
942	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
943	C₂H₆N₂O	Urea, methyl-	c598505
944	C₃H₆O₂	1,3-Dioxolane	dioxolane
945	CH₃CH₂COOH	Propanoic Acid	propanoic
946	CH₃COOCH₃	methyl acetate	aame
947	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
948	C₃H₇NO	dimethylformamide	dmf
949	C₃H₇NO	Propanamide	propanam
950	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
951	C₄H₈O	Cyclobutanol	c2919235
952	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
953	CH₃COCH₂CH₃	2-Butanone	buta2one
954	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
955	CHOCH₂CH₂CH₃	Butanal	butanal
956	C₃H₈O₂	1,3-Propanediol	c504632
957	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
958	C₃H₈O₂	Methane, dimethoxy-	c109875
959	C₃H₈O₂	Propylene glycol	c57556
960	C₃H₈S₂	1,3-Propanedithiol	c109808
961	C₄H₁₀O	1-Butanol	butanol1
962	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
963	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
964	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
965	C₄H₁₀O	Ethoxy ethane	etoet
966	C₄H₁₀O	Propane, 2-methoxy-	c598538
967	C₄H₁₀O⁺	1-Butanol cation	butanol1+
968	C₂H₅SC₂H₅	Diethyl sulfide	etset
969	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
970	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
971	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
972	FNO₃	Fluorine nitrate	fno3
973	ClONO₂	Chlorine nitrate	clono2
974	BrONO₂	Bromine nitrate	brono2
975	TiCl₄	Titanium tetrachloride	ticl4
976	ClO₄^-	perchlorate anion	clo4-
977	BF₄^-	tetrafluoroboron anion	bf4-
978	ClFO₃	Perchloryl fluoride	clfo3
979	SO₂F₂	Sulfuryl fluoride	so2f2
980	SO₂Cl₂	Sulfuryl chloride	so2cl2
981	F₃NO	Nitrogen trifluoride oxide	f3no
982	F₃PO	Phosphoryl fluoride	pf3o
983	Cl₃PO	Phosphoryl chloride	pcl3o
984	CF₄	Carbon tetrafluoride	cf4
985	SiF₄	Silicon tetrafluoride	sif4
986	TiF₄	Titanium tetrafluoride	tif4
987	CFCl₃	Trichloromonofluoromethane	cfcl3
988	CCl₄	Carbon tetrachloride	ccl4
989	CCl₄⁺	Carbon tetrachloride cation	ccl4+
990	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
991	SiCl₄	Silane, tetrachloro-	sicl4
992	CF₃I	trifluoroiodomethane	cf3i
993	CBrCl₃	Methane, bromotrichloro-	cbrcl3
994	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
995	GeCl₄	Germanium Tetrachloride	gecl4
996	CCl₃I	trichloroiodomethane	ccl3i
997	CFClBrI	fluorochlorobromoiodomethane	cfclbri
998	CF₂I₂	difluorodiiodomethane	cf2i2
999	CCl₂I₂	dichlorodiiodomethane	ccl2i2
1000	CBr₃I	tribromoiododmethane	cbr3i
1001	CI₄	tetraiodomethane	ci4
1002	SiI₄	silicon tetraiodide	sii4
1003	C₂HF₃	Trifluoroethylene	c2hf3
1004	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
1005	CHClCCl₂	Trichloroethylene	chclccl2
1006	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
1007	HClO₄	perchloric acid	hclo4
1008	HSO₃F	Fluorosulfonic acid	hso3f
1009	CF₃OH	trifluoromethanol	cf3oh
1010	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
1011	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
1012	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
1013	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
1014	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
1015	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
1016	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
1017	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
1018	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
1019	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
1020	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
1021	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
1022	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
1023	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
1024	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
1025	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
1026	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
1027	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
1028	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
1029	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
1030	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
1031	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
1032	C₄H₉F	1-fluorobutane	butaf1
1033	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
1034	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
1035	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
1036	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
1037	XeF₄	Xenon tetrafluoride	xef4
1038	CF₃PH₂	phosphine, (trifluoromethyl)-	cf3ph2
1039	C₆H₂	hexatriyne	c6h2
1040	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
1041	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
1042	C₆H₄	Benzyne	benzyne
1043	C₆H₅	phenyl	phenyl
1044	C₆H₅^-	phenyl anion	phenyl-
1045	C₆H₆	2,4-Hexadiyne	hexadiyne
1046	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
1047	C₆H₆	Trimethylenecycopropane	tmcp
1048	C₆H₇⁺	benzene, protonated	c6h7+
1049	C₆H₈	(E)-hexa-1,3,5-triene	c821078
1050	C₆H₈	(E)-hexa-2,3,4-triene	c59660650
1051	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
1052	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
1053	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
1054	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
1055	C₆H₈	3-Methylenecyclopentene	c930267
1056	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
1057	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
1058	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
1059	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
1060	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
1061	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
1062	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
1063	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
1064	C₆H₁₀	1-Hexyne	hexyne1
1065	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
1066	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
1067	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
1068	C₆H₁₀	2-Hexyne	c764352
1069	C₆H₁₀	cyclohexene	cyclohexene
1070	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
1071	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
1072	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
1073	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
1074	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
1075	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
1076	C₆H₁₂	(E)-2-Hexene	e2hexene
1077	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
1078	C₆H₁₂	(E)-hex-3-ene	e3hexene
1079	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
1080	C₆H₁₂	(Z)-hex-2-ene	z2hexene
1081	C₆H₁₂	(Z)-hex-3-ene	z3hexene
1082	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
1083	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
1084	C₆H₁₂	3-methylenepentane	c760214
1085	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
1086	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
1087	C₆H₁₂	Cyclohexane	cyclohexane
1088	C₆H₁₂	Cyclopentane, methyl-	c96377
1089	C₆H₁₂	Ethylcyclobutane	c4806615
1090	C₆H₁₂	hex-1-ene	hexene1
1091	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
1092	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
1093	C₆H₁₄	Hexane	hexane
1094	C₆H₁₄	Pentane, 2-methyl-	penta2
1095	C₆H₁₄	Pentane, 3-methyl-	penta3
1096	C₄N₂	2-Butynedinitrile	c4n2
1097	C₄H₂N₂	Fumaronitrile	c4h2n2
1098	C₂H₂N₄	sym-tetrazine	ttz
1099	C₃H₃N₃	1,3,5-Triazine	triazine135
1100	CH₃N₅	5-Aminotetrazole	c4418615
1101	C₄H₄N₂	1,3-Diazine	diazine13
1102	C₄H₄N₂	Pyrazine	pyrazine
1103	C₄H₄N₂	Pyridazine	pyridazine
1104	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
1105	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
1106	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
1107	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
1108	C₅H₅N	E-2,4-pentadienenitrile	bdcn
1109	C₅H₅N	Pyridine	pyridine
1110	B₃N₃H₆	borazine	borazine
1111	C₆H₆	Fulvene	fulvene
1112	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
1113	C₅H₇N	(E)-2-Pentenenitrile	c26294984
1114	C₅H₇N	(E)-3-Pentenenitrile	c16529661
1115	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
1116	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
1117	C₅H₇N	Cyclobutanecarbonitrile	c4426113
1118	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
1119	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
1120	C₅H₉N	Pentanenitrile	c110598
1121	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
1122	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
1123	C₅H₁₁N	Cyclopentanamine	cypentam
1124	C₅H₁₁N	Piperidine	piper
1125	C₄H₁₂N₂	1,2-Butanediamine	c4426486
1126	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1127	Na₂CO₃	Sodium Carbonate	na2co3
1128	C₂O₄^--	oxalate anion	c2o4
1129	C₂H₃NO₃	Oxamic acid	oxamic
1130	C₄H₄O₂	2(5H)-Furanone	furanone
1131	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1132	C₂H₄N₂O₂	Oxalamide	oxalamide
1133	C₂H₄CO₃	Ethylene carbonate	etco3
1134	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1135	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1136	C₄H₅NO	3-Methylisoxazole	isox3m
1137	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1138	C₄H₅NS	4-Methylthiazole	c693958
1139	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
1140	C₅H₆O	2-methylfuran	furan2m
1141	C₅H₆O	3-Methylfuran	furan3m
1142	C₅H₆S	Thiophene, 2-methyl-	c554143
1143	C₅H₆S	Thiophene, 3-methyl-	c616444
1144	C₄H₆O₂	2,3-Butanedione	c431038
1145	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1146	C₄H₆O₂	Crotonic Acid	crot
1147	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1148	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1149	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1150	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1151	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1152	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1153	C₄H₆OS	Vinyl sulfoxide	c1115157
1154	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1155	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1156	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1157	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1158	C₄H₇NO	2-Pyrrolidinone	c616455
1159	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1160	C₄H₇NO	Methacrylamide	c79390
1161	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1162	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1163	C₃H₇ONO	Propyl nitrite	prono
1164	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1165	CH₃CH(NH₂)COOH	Alanine	alanine
1166	CH₃NHCH₂COOH	Sarcosine	sarcosine
1167	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1168	NH₂COOC₂H₅	Urethane	urethane
1169	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1170	C₅H₈O	Cyclopentanone	c120923
1171	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1172	C₅H₈O	Methyl cyclopropyl ketone	c765435
1173	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1174	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1175	C₄H₈O₂	1,3-Dioxane	dioxan13
1176	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1177	C₄H₈O₂	1,4-Dioxane	dioxan14
1178	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1179	C₄H₈OS	s-Ethyl thioacetate	c625605
1180	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1181	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1182	C₄H₉NO	Butanamide	c541355
1183	C₄H₉NO	Propanamide, 2-methyl-	c563837
1184	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1185	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1186	C₅H₁₀O	2-methylbutyraldehyde	2meba
1187	C₅H₁₀O	2-Pentanone	mpk
1188	C₅H₁₀O	Cyclopentanol	c96413
1189	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1190	C₅H₁₀O	Pentanal	pal
1191	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1192	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1193	C₅H₁₀S	Cyclopentanethiol	c1679078
1194	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1195	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1196	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1197	C₄H₁₀O₂	1,3-Butanediol	budiol13
1198	C₄H₁₀O₂	1,4-Butanediol	budiol14
1199	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1200	C₄H₁₀OS	Diethyl sulfoxide	c70291
1201	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1202	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1203	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1204	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1205	C₅H₁₂O	1-Pentanol	pentanol1
1206	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1207	C₅H₁₂O	2-Pentanol	peol2
1208	C₅H₁₂O	3-Pentanol	pentan3ol
1209	C₅H₁₂O	Butane, 1-methoxy-	meobu
1210	C₅H₁₂O	Propane, 1-ethoxy-	proet
1211	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1212	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1213	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1214	C₅H₁₂S	1-Pentanethiol	c110667
1215	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1216	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1217	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1218	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1219	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1220	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1221	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1222	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1223	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1224	B₂F₄	Diboron tetrafluoride	b2f4
1225	B₂Cl₄	Diboron tetrachloride	b2cl4
1226	C₂F₄	Tetrafluoroethylene	c2f4
1227	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1228	C₂FCl₃	fluorotrichloroethene	c2fcl3
1229	C₂Cl₄	Tetrachloroethylene	c2cl4
1230	CF₃OF	Trifluoromethylhypofluorite	cf3of
1231	AsF₅	Arsenic pentafluoride	asf5
1232	PCl₅	Phosphorus pentachloride	pcl5
1233	SF₅	Sulfur pentafluoride	sf5
1234	SbCl₅	Antimony pentachloride	sbcl5
1235	BrF₅	bromine pentafluoride	brf5
1236	ClF₅	chlorinepentafluoride	clf5
1237	IF₅	pentafluoroiodine	if5
1238	CF₃CHO	trifluoroacetaldehyde	cf3cho
1239	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1240	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1241	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1242	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1243	CF₃COOH	trifluoroacetic acid	cf3cooh
1244	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1245	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1246	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1247	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1248	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1249	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1250	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1251	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1252	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1253	C₆H₅CH₂	benzyl radical	benzyl
1254	C₆H₅CH₃	toluene	toluene
1255	C₇H₈	cycloheptatriene	cht
1256	C₇H₈	Norbornadiene	norbor
1257	C₇H₁₂	Norbornane	nor
1258	C₇H₁₄	cycloheptane	c7h14
1259	C₇H₁₆	2-methylhexane	2mhex
1260	C₇H₁₆	3-methylhexane	hex3m
1261	C₇H₁₆	heptane	heptane
1262	C₆H₇N	2-Methylpyridine	mp
1263	C₆H₅NH₂	aniline	aniline
1264	C₆H₁₃N	2-Methylpiperidine	pip2m
1265	C₆H₁₃N	cyclohexanamine	cham
1266	C₆H₁₅N	triethylamine	tea
1267	N₂O₅	Dinitrogen pentoxide	n2o5
1268	C₄H₂O₃	Maleic Anhydride	malan
1269	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1270	C₆H₅O	phenoxy radical	phenoxy
1271	C₅H₅NO	2(1H)-Pyridinone	c72762006
1272	C₅H₅NO	2(3H)-Pyridinone	c9000048
1273	C₅H₅NO	2(5H)-Pyridinone	c9000037
1274	C₅H₅NO	2-Pyridinol	c109104
1275	C₅H₅NO	3(2H)-Pyridinone	c9000004
1276	C₅H₅NO	3(4H)-Pyridinone	c9000026
1277	C₅H₅NO	3(6H)-Pyridinone	c9000015
1278	C₅H₅NO	3-Pyridinol	c109002
1279	C₅H₅NO	4(1H)-Pryidinone	c9000060
1280	C₅H₅NO	4(3H)-Pryidinone	c9000059
1281	C₅H₅NO	4-Pyridinol	c626642
1282	C₆H₅OH	phenol	phenol
1283	C₆H₆O	2,4-Cyclohexadienone	c24599573
1284	C₆H₆O	2,5-Cyclohexadienone	c5664335
1285	C₆H₅SH	Benzenethiol	phsh
1286	HO₂CCHNH₂CH₂OH	Serine	serine
1287	C₅H₈O₂	Acetylacetone	acac
1288	C₄H₈O₂S	Sulfolane	sulfolane
1289	CH(C₂H₃)₃	trivinyl methane	tvm
1290	C₆H₁₀O	cyclohexanone	chexo
1291	C₆H₁₂O	hexanal	c6h12o
1292	C₃H₇OC₃H₇	di-n-propyl ether	propr
1293	F₂CCCF₂	tetrafluoroallene	pfa
1294	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1295	PF₆^-	Hexafluorophosphate ion	pf6-
1296	SeF₆	Selenium hexafluoride	sef6
1297	SF₅Cl	sulfur chloropentafluoride	sf5cl
1298	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1299	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1300	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1301	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1302	C₆H₅F	Fluorobenzene	bzf
1303	C₆H₅Cl	chlorobenzene	bzcl
1304	C₆H₅Br	bromobenzene	bzbr
1305	C₈H₆	Calicene	calicene
1306	C₆H₅CCH	phenylacetylene	phac
1307	C₈H₆	benzocyclobutadiene	bcbd
1308	C₈H₆	Pentalene	pentalene
1309	C₆H₅CHCH₂	Styrene	styrene
1310	C₈H₈	cubane	cubane
1311	C₈H₈	cyclooctatetraene	cot
1312	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1313	CH₃C₆H₄CH₃	meta-xylene	mxylene
1314	CH₃C₆H₄CH₃	paraxylene	pxylene
1315	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
1316	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1317	C₈H₁₈	Octane	c8h18
1318	C₆H₅CN	phenyl cyanide	phcn
1319	C₆H₁₂N₂	Triethylenediamine	ted
1320	C₄O₄^--	squarate dianion	c4o4--
1321	S₈	Octasulfur	s8
1322	C₆H₄O₂	parabenzoquinone	pbq
1323	C₄H₄N₂O₂	Uracil	uracil
1324	C₆H₅OCH₃	Anisole	anisole
1325	C₅H₉NO₂	Proline	proline
1326	C₆H₁₂O₂	Methyl pivalate	c598981
1327	C₆H₁₂O₂	Hexanoic acid	hexa
1328	C₄F₄	tetrafluorcyclobutadiene	c4f4
1329	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
1330	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1331	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1332	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1333	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1334	C₂F₆	hexafluoroethane	c2f6
1335	IF₇	Iodine heptafluoride	if7
1336	C₆H₄F₂	metadifluorobenzene	mdfb
1337	C₆H₄F₂	orthodifluorobenzene	odfb
1338	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1339	C₉H₈	Indene	indene
1340	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1341	C₉H₁₂	n-propyl benzene	prbz
1342	C(CN)₄	tetracyanomethane	c5n4
1343	C₅H₄N₄	purine	purine
1344	C₈H₇N	Indole	indole
1345	C₃H₃N₃O₃	cyanuric acid	cyanuric
1346	C₆H₅NO₂	Nitrobenzene	c6h5no2
1347	C₆H₅COOH	benzoic acid	benzo
1348	CH₃COC₆H₅	acetophenone	acph
1349	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1350	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1351	C₁₀H₈	Azulene	azu
1352	C₁₀H₁₆	adamantane	adamantane
1353	C₆N₄	Tetracyanoethylene	tcne
1354	C₆N₄^-	tetracyanoethylene anion	tcne-
1355	C₁₀H₂₂	Decane	decane
1356	C₄F₆	perfluorobutadiene	c4f6
1357	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1358	C₃F₈	perfluoropropane	c3f8
1359	Fe(CO)₅	Iron pentacarbonyl	ipc
1360	Fe(C₅H₅)₂	ferrocene	fecp2
1361	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1362	C₁₂H₈	Acenaphthylene	acenaph
1363	C₁₂H₁₀	Heptalene	heptalene
1364	C₆H₁₂O₆	Inositol	inositol
1365	C₆F₆	hexafluorobenzene	c6f6
1366	C₁₄H₁₀	Anthracene	anth
1367	C₁₄H₁₀	Phenanthrene	phenanthrene
1368	C₁₂H₁₀N₂	azobenzene	azobenzene
1369	C₁₆H₁₀	Pyrene	pyrene
1370	C₁₈H₁₂	Tetracene	tetracene
1371	C₂₄H₁₂	Coronene	coronene
1372	C₆₀	Buckminsterfullerene	c60

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities